ChemSpider 2D Image | 6-(Dibutylcarbamoyl)-3-cyclohexene-1-carboxylic acid | C16H27NO3

6-(Dibutylcarbamoyl)-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC16H27NO3
  • Average mass281.391 Da
  • Monoisotopic mass281.199097 Da
  • ChemSpider ID2159084

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-[(dibutylamino)carbonyl]- [ACD/Index Name]
6-(Dibutylcarbamoyl)-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-(Dibutylcarbamoyl)-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
6-(Dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
Acide 6-(dibutylcarbamoyl)-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(1R,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
6-(dibutylcarbamoyl)cyclohex-3-enecarboxylic acid
6-[(dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
6-Dibutylcarbamoyl-cyclohex-3-enecarboxylic acid
83701-51-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15444353 [DBID]
BAS 01519219 [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: 444.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±6.0 kJ/mol
    Flash Point: 222.6±28.7 °C
    Index of Refraction: 1.504
    Molar Refractivity: 78.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 7.68
    ACD/KOC (pH 5.5): 71.74
    ACD/LogD (pH 7.4): 0.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.14
    Polar Surface Area: 58 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 266.0±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-007  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  10.95
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.29 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 :   3.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1133
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4844  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5709  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5568
   Biowin6 (MITI Non-Linear Model):   0.3339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4919
 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):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  8.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.7710 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  839.1
      Log Koc:  2.924 

 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: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.798E+008  hours   (1.166E+007 days)
    Half-Life from Model Lake : 3.053E+009  hours   (1.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000136        0.893        1000       
   Water     18.1            208          1000       
   Soil      81.1            416          1000       
   Sediment  0.803           1.87e+003    0          
     Persistence Time: 467 hr

    Click to predict properties on the Chemicalize site


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