ChemSpider 2D Image | 2-(Dicyclohexylcarbamoyl)cyclohexanecarboxylic acid | C20H33NO3

2-(Dicyclohexylcarbamoyl)cyclohexanecarboxylic acid

  • Molecular FormulaC20H33NO3
  • Average mass335.481 Da
  • Monoisotopic mass335.246033 Da
  • ChemSpider ID433320

More details:

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

2-(Dicyclohexylcarbamoyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-(DICYCLOHEXYLCARBAMOYL)CYCLOHEXANE-1-CARBOXYLIC ACID
2-(Dicyclohexylcarbamoyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-(dicyclohexylcarbamoyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[(dicyclohexylamino)carbonyl]- [ACD/Index Name]
2-((Dicyclohexylamino)carbonyl)cyclohexanecarboxylic acid
2-(N,N-dicyclohexylcarbamoyl)cyclohexanecarboxylic acid
2-[(dicyclohexylamino)carbonyl]cyclohexanecarboxylic acid
2-Dicyclohexylcarbamoyl-cyclohexanecarboxylic acid
MFCD00587094

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

AIDS137406 [DBID]
AIDS-137406 [DBID]
NSC641483 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 520.8±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.9±6.0 kJ/mol
Flash Point: 268.8±27.1 °C
Index of Refraction: 1.537
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 28.27
ACD/KOC (pH 5.5): 159.65
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.70
Polar Surface Area: 58 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 301.3±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.1508
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.428 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 :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.884E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8707
   Biowin2 (Non-Linear Model)     :   0.8291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7682  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3478
   Biowin6 (MITI Non-Linear Model):   0.0874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0674
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 15.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  787 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6181 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  424.9
      Log Koc:  2.628 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.45E+008  hours   (1.854E+007 days)
    Half-Life from Model Lake : 4.854E+009  hours   (2.023E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.000302        3.58         1000       
   Water     9.31            360          1000       
   Soil      61.2            720          1000       
   Sediment  29.5            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

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