ChemSpider 2D Image | 6-[(2-Benzoyl-4-chlorophenyl)carbamoyl]-3-cyclohexene-1-carboxylic acid | C21H18ClNO4

6-[(2-Benzoyl-4-chlorophenyl)carbamoyl]-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC21H18ClNO4
  • Average mass383.825 Da
  • Monoisotopic mass383.092438 Da
  • ChemSpider ID2511190

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

3-Cyclohexene-1-carboxylic acid, 6-[[(2-benzoyl-4-chlorophenyl)amino]carbonyl]- [ACD/Index Name]
6-[(2-Benzoyl-4-chlorophenyl)carbamoyl]-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-[(2-Benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
6-[(2-Benzoyl-4-chlorphenyl)carbamoyl]-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
Acide 6-[(2-benzoyl-4-chlorophényl)carbamoyl]-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
303138-47-8 [RN]
6-((2-benzoyl-4-chlorophenyl)carbamoyl)cyclohex-3-enecarboxylic acid
6-(2-Benzoyl-4-chloro-phenylcarbamoyl)-cyclohex-3-enecarboxylic acid
6-[(2-benzoyl-4-chloroanilino)carbonyl]-3-cyclohexene-1-carboxylic acid
6-{[(2-benzoyl-4-chlorophenyl)amino]carbonyl}cyclohex-3-ene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1818/0076888 [DBID]
AK-918/37074024 [DBID]
EU-0035771 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 670.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 359.2±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 46.16
    ACD/KOC (pH 5.5): 245.15
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.98
    Polar Surface Area: 83 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 62.2±3.0 dyne/cm
    Molar Volume: 280.7±3.0 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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-013  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  0.2554
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.351 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8002
   Biowin2 (Non-Linear Model)     :   0.5556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1444
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1926
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 19.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  2.38E+007 
   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 =  75.9745 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 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    :  855.5
      Log Koc:  2.932 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.852E+013  hours   (2.438E+012 days)
    Half-Life from Model Lake : 6.384E+014  hours   (2.66E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       1.16e-006       0.977        1000       
   Water     8.65            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  15.6            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

    Click to predict properties on the Chemicalize site


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