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Search term: MF = 'C_{23}H_{27}ClN_{2}O_{3}'
ChemSpider 2D Image | 1-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-N-cyclohexyl-N-methyl-4-piperidinecarboxamide | C23H27ClN2O3

1-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-N-cyclohexyl-N-methyl-4-piperidinecarboxamide

  • Molecular FormulaC23H27ClN2O3
  • Average mass414.925 Da
  • Monoisotopic mass414.171021 Da
  • ChemSpider ID1219382

More details:

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

1-(3-Chlor-1,4-dioxo-1,4-dihydro-2-naphthalinyl)-N-cyclohexyl-N-methyl-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphtalényl)-N-cyclohexyl-N-méthyl-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(3-Chloro-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-N-cyclohexyl-N-methyl-4-piperidinecarboxamide [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-(3-chloro-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-N-cyclohexyl-N-methyl- [ACD/Index Name]
1-(3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-N-cyclohexyl-N-methylpiperidine-4-carboxamide
439108-67-5 [RN]
MFCD04125443 [MDL number]

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

ZINC01390291 [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: 556.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.3±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 111.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 386.18
    ACD/KOC (pH 5.5): 2473.01
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 386.18
    ACD/KOC (pH 7.4): 2473.02
    Polar Surface Area: 58 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 320.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.4184
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.612E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -14.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7551  (months      )
   Biowin4 (Primary Survey Model) :   3.0215  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0082
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0676
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 19.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  3.93E+006 
   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 = 135.6336 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2720
      Log Koc:  3.435 

 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 = 1.861 (BCF = 72.56)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+013  hours   (1.236E+012 days)
    Half-Life from Model Lake : 3.236E+014  hours   (1.349E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       1.96e-007       1.89         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr

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