Found 46 results

Search term: MF = 'C_{23}H_{26}ClN_{2}O_{3}'
ChemSpider 2D Image | 3-[(2R)-3-[(4-Chlorophenyl)(hydroxy)methylene]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium | C23H26ClN2O3

3-[(2R)-3-[(4-Chlorophenyl)(hydroxy)methylene]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium

  • Molecular FormulaC23H26ClN2O3
  • Average mass413.917 Da
  • Monoisotopic mass413.162659 Da
  • ChemSpider ID5693717

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-Pyrrolidinepropanaminium, 3-[(4-chlorophenyl)hydroxymethylene]-N,N-dimethyl-2-(4-methylphenyl)-4,5-dioxo-, (2R)- [ACD/Index Name]
3-[(2R)-3-[(4-Chlorophenyl)(hydroxy)methylene]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium [ACD/IUPAC Name]
3-[(2R)-3-[(4-Chlorophényl)(hydroxy)méthylène]-2-(4-méthylphényl)-4,5-dioxo-1-pyrrolidinyl]-N,N-diméthyl-1-propanaminium [French] [ACD/IUPAC Name]
3-[(2R)-3-[(4-Chlorphenyl)(hydroxy)methylen]-2-(4-methylphenyl)-4,5-dioxo-1-pyrrolidinyl]-N,N-dimethyl-1-propanaminium [German] [ACD/IUPAC Name]

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

ZINC04812310 [DBID]

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

Density:
Boiling Point: 574.2±60.0 °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: 301.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 18.69
Polar Surface Area: 62 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-015  (Modified Grain method)
    Subcooled liquid VP: 3.77E-013 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):  6.689
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.991E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -17.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5868
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8562  (months      )
   Biowin4 (Primary Survey Model) :   3.0650  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0607
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2595
 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):  5.03E-011 Pa (3.77E-013 mm Hg)
  Log Koa (Koawin est  ): 20.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E+004 
       Octanol/air (Koa) model:  1.42E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6184 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2605
      Log Koc:  3.416 

 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 = 1.627 (BCF = 42.33)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+016  hours   (1.122E+015 days)
    Half-Life from Model Lake : 2.936E+017  hours   (1.223E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       9.07e-007       0.92         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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