ChemSpider 2D Image | 2-[Cyclohexyl(methyl)carbamoyl]cyclohexanecarboxylic acid | C15H25NO3

2-[Cyclohexyl(methyl)carbamoyl]cyclohexanecarboxylic acid

  • Molecular FormulaC15H25NO3
  • Average mass267.364 Da
  • Monoisotopic mass267.183441 Da
  • ChemSpider ID3051760

More details:

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

2-[Cyclohexyl(methyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-[Cyclohexyl(methyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-{[cyclohexyl(methyl)amino]carbonyl}cyclohexanecarboxylic acid
Acide 2-[cyclohexyl(méthyl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[(cyclohexylmethylamino)carbonyl]- [ACD/Index Name]
2-(cyclohexyl(methyl)carbamoyl)cyclohexanecarboxylic acid
2-(Cyclohexyl-methyl-carbamoyl)-cyclohexanecarboxylic acid
2-(N-cyclohexyl-N-methylcarbamoyl)cyclohexanecarboxylic acid
2-[cyclohexyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
817173-34-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 450.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±6.0 kJ/mol
    Flash Point: 225.9±25.7 °C
    Index of Refraction: 1.525
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 4.72
    ACD/KOC (pH 5.5): 53.53
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 58 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 45.7±5.0 dyne/cm
    Molar Volume: 238.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.77E-006 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):  32.66
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4948.3 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 :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9187  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0530  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4398
   Biowin6 (MITI Non-Linear Model):   0.1958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5864
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  7.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0769 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.84
      Log Koc:  1.958 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.198E+008  hours   (2.999E+007 days)
    Half-Life from Model Lake : 7.852E+009  hours   (3.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.81e-005       4.84         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 780 hr

    Click to predict properties on the Chemicalize site


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