Found 2845 results

Search term: MF = 'C_{23}H_{27}ClN_{2}O_{3}'
ChemSpider 2D Image | 4-(4-Chlorophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone | C23H27ClN2O3

4-(4-Chlorophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone

  • Molecular FormulaC23H27ClN2O3
  • Average mass414.925 Da
  • Monoisotopic mass414.171021 Da
  • ChemSpider ID2213060

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-Chlorophényl)-2,7,7-triméthyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tétrahydro-5(1H)-quinoléinone [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone [ACD/IUPAC Name]
4-(4-Chlorphenyl)-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-chinolinon [German] [ACD/IUPAC Name]
5(1H)-Quinolinone, 4-(4-chlorophenyl)-4,6,7,8-tetrahydro-2,7,7-trimethyl-3-(4-morpholinylcarbonyl)- [ACD/Index Name]
4-(4-chlorophenyl)-2,7,7-trimethyl-3-(morpholin-4-ylcarbonyl)-1,4,6,7,8-pentahydroquinolin-5-one
4-(4-chlorophenyl)-2,7,7-trimethyl-3-(morpholin-4-ylcarbonyl)-4,6,7,8-tetrahydroquinolin-5(1H)-one
4-(4-chlorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
4-(4-Chloro-phenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
4-(4-chlorophenyl)-2,7,7-trimethyl-3-(morpholinocarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
423138-75-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09588556 [DBID]
EU-0032303 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.1±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 112.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 224.64
    ACD/KOC (pH 5.5): 1678.00
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 224.65
    ACD/KOC (pH 7.4): 1678.08
    Polar Surface Area: 59 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 323.3±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2.01E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.639
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.375E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -15.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2618
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0267
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3620
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.68E-007 Pa (2.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.2 
       Octanol/air (Koa) model:  7.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.3930 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.327E+004
      Log Koc:  4.123 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.618 (BCF = 41.52)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+014  hours   (5.895E+012 days)
    Half-Life from Model Lake : 1.543E+015  hours   (6.431E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21e-008       0.743        1000       
   Water     6.78            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.196           3.89e+004    0          
     Persistence Time: 6.52e+003 hr

    Click to predict properties on the Chemicalize site


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