ChemSpider 2D Image | 2-[(4-chloroanilino)carbonyl]cyclohexanecarboxylic acid | C14H16ClNO3

2-[(4-chloroanilino)carbonyl]cyclohexanecarboxylic acid

  • Molecular FormulaC14H16ClNO3
  • Average mass281.735 Da
  • Monoisotopic mass281.081879 Da
  • ChemSpider ID260264

More details:

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

101937-67-1 [RN]
2-(N-(4-Chlorophenyl)carbamoyl)cyclohexanecarboxylic acid
2-[(4-chloroanilino)carbonyl]cyclohexanecarboxylic acid
2-[(4-Chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
2-[(4-Chlorophenyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-[(4-Chlorphenyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
Acide 2-[(4-chlorophényl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(4-chlorophenyl)amino]carbonyl]- [ACD/Index Name]
1-Carboxy-2-[(4-chlorophenyl)carbamoyl]cyclohexane
2-(((4-chlorophenyl)amino)carbonyl)cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12867975 [DBID]
BAS 00329156 [DBID]
MFCD00590283 [DBID]
MLS000053099 [DBID]
NSC164137 [DBID]
SMR000069366 [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: 526.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 272.0±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 72.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 9.31
    ACD/KOC (pH 5.5): 84.92
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.34
    Polar Surface Area: 66 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 209.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 1.87E-007 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):  29.28
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  417.41 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 :   6.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.634E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7138
   Biowin2 (Non-Linear Model)     :   0.5810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3246
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7302
 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):  2.49E-005 Pa (1.87E-007 mm Hg)
  Log Koa (Koawin est  ): 14.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.813 
       Mackay model           :  0.906 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0457 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.7
      Log Koc:  2.110 

 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: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+010  hours   (6.626E+008 days)
    Half-Life from Model Lake : 1.735E+011  hours   (7.228E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       3.37e-006       11.6         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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