ChemSpider 2D Image | 2-[(2,3-Dimethylcyclohexyl)carbamoyl]cyclohexanecarboxylic acid | C16H27NO3

2-[(2,3-Dimethylcyclohexyl)carbamoyl]cyclohexanecarboxylic acid

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID3657675

More details:

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

2-[(2,3-Dimethylcyclohexyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-[(2,3-Dimethylcyclohexyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-[(2,3-diméthylcyclohexyl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(2,3-dimethylcyclohexyl)amino]carbonyl]- [ACD/Index Name]
2-[(2,3-dimethylcyclohexyl)carbamoyl]cyclohexane-1-carboxylic acid
2-{[(2,3-dimethylcyclohexyl)amino]carbonyl}cyclohexanecarboxylic acid
489452-25-7 [RN]
AC1NAWTV
AGN-PC-00I14L
AKOS003278498
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15361749 [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: 490.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 250.6±25.7 °C
Index of Refraction: 1.514
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 9.40
ACD/KOC (pH 5.5): 84.17
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 66 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 257.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.46E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  7.964
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1483.9 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 :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8964
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8877  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3839
   Biowin6 (MITI Non-Linear Model):   0.0738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3470
 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):  4.84E-005 Pa (3.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.062 
       Octanol/air (Koa) model:  41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.3978 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.762 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.8
      Log Koc:  2.292 

 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: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.266E+008  hours   (3.861E+007 days)
    Half-Life from Model Lake : 1.011E+010  hours   (4.212E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       7.53e-005       5.53         1000       
   Water     15.8            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.49            3.24e+003    0          
     Persistence Time: 792 hr

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