ChemSpider 2D Image | 2-(Octylcarbamoyl)cyclohexanecarboxylic acid | C16H29NO3

2-(Octylcarbamoyl)cyclohexanecarboxylic acid

  • Molecular FormulaC16H29NO3
  • Average mass283.406 Da
  • Monoisotopic mass283.214752 Da
  • ChemSpider ID3594489

More details:

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

2-(Octylcarbamoyl)cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-(Octylcarbamoyl)cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-(octylcarbamoyl)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[(octylamino)carbonyl]- [ACD/Index Name]
(1R,2S)-2-(octylcarbamoyl)cyclohexane-1-carboxylic acid
134275-90-4 [RN]
2-(octylcarbamoyl)cyclohexane-1-carboxylic acid
2-[(octylamino)carbonyl]cyclohexanecarboxylic acid
2-Octylcarbamoyl-cyclohexanecarboxylic acid
AC1N9XWL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12974894 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 484.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±6.0 kJ/mol
    Flash Point: 247.0±25.7 °C
    Index of Refraction: 1.488
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 32.59
    ACD/KOC (pH 5.5): 216.20
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.40
    Polar Surface Area: 66 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 274.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-009  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  4.03
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.4 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 :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.358E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1816  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2989  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6269
   Biowin6 (MITI Non-Linear Model):   0.5193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1615
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.43E-005 Pa (3.32E-007 mm Hg)
  Log Koa (Koawin est  ): 14.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0678 
       Octanol/air (Koa) model:  38.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.71 
       Mackay model           :  0.844 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0120 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.468 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1189
      Log Koc:  3.075 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.09E+008  hours   (1.704E+007 days)
    Half-Life from Model Lake : 4.462E+009  hours   (1.859E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000181        6.94         1000       
   Water     15.4            360          1000       
   Soil      81.6            720          1000       
   Sediment  2.97            3.24e+003    0          
     Persistence Time: 804 hr

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