ChemSpider 2D Image | 2-[(5-Chloro-2-methoxyphenyl)carbamoyl]cyclohexanecarboxylic acid | C15H18ClNO4

2-[(5-Chloro-2-methoxyphenyl)carbamoyl]cyclohexanecarboxylic acid

  • Molecular FormulaC15H18ClNO4
  • Average mass311.761 Da
  • Monoisotopic mass311.092438 Da
  • ChemSpider ID2205549

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

2-[(5-Chlor-2-methoxyphenyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-[(5-Chloro-2-methoxyphenyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-[(5-chloro-2-méthoxyphényl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(5-chloro-2-methoxyphenyl)amino]carbonyl]- [ACD/Index Name]
(1R,2S)-2-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
2-(5-Chloro-2-methoxy-phenylcarbamoyl)-cyclohexanecarboxylic acid
2-[(5-chloro-2-methoxyanilino)carbonyl]cyclohexanecarboxylic acid
2-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
2-[N-(5-chloro-2-methoxyphenyl)carbamoyl]cyclohexanecarboxylic acid
2-{[(5-chloro-2-methoxyphenyl)amino]carbonyl}cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41329134 [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: 519.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 267.7±30.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 79.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 10.08
    ACD/KOC (pH 5.5): 89.77
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.42
    Polar Surface Area: 76 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 233.2±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
    Subcooled liquid VP: 4.76E-008 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):  50.59
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.35 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 :   3.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.403E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -12.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8315
   Biowin2 (Non-Linear Model)     :   0.8956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9007  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4227
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5363
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8055 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.52
      Log Koc:  1.971 

 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: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.825E+011  hours   (1.177E+010 days)
    Half-Life from Model Lake : 3.081E+012  hours   (1.284E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       7.74e-007       9.58         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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