ChemSpider 2D Image | 2-{[2-(1-Cyclohexen-1-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid | C16H25NO3

2-{[2-(1-Cyclohexen-1-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid

  • Molecular FormulaC16H25NO3
  • Average mass279.375 Da
  • Monoisotopic mass279.183441 Da
  • ChemSpider ID2160395

More details:

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

2-{[2-(1-Cyclohexen-1-yl)ethyl]carbamoyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[2-(1-Cyclohexen-1-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
2-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}cyclohexanecarboxylic acid
Acide 2-{[2-(1-cyclohexén-1-yl)éthyl]carbamoyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[[2-(1-cyclohexen-1-yl)ethyl]amino]carbonyl]- [ACD/Index Name]
2-({[2-(1-cyclohexen-1-yl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
2-(2-CYCLOHEX-1-ENYL-ETHYLCARBAMOYL)-CYCLOHEXANECARBOXYLIC ACID
2-[2-(cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
2-{[(2-cyclohex-1-en-1-ylethyl)amino]carbonyl}cyclohexanecarboxylic acid
2-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}cyclohexane-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0017816.P001 [DBID]
CBMicro_017753 [DBID]
EU-0014847 [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: 515.9±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±6.0 kJ/mol
    Flash Point: 265.8±29.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 9.72
    ACD/KOC (pH 5.5): 90.51
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.42
    Polar Surface Area: 66 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 249.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  7.245
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1829.4 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 :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8974
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8922  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0357  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4765
   Biowin6 (MITI Non-Linear Model):   0.2692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4478
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  45.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8032 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1215
      Log Koc:  3.085 

 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: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.896E+008  hours   (3.707E+007 days)
    Half-Life from Model Lake : 9.705E+009  hours   (4.044E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00013         0.491        1000       
   Water     15.8            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.69            3.24e+003    0          
     Persistence Time: 793 hr

    Click to predict properties on the Chemicalize site


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