ChemSpider 2D Image | 6-Benzyl-3-cyclohexene-1-carboxylic acid | C14H16O2

6-Benzyl-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC14H16O2
  • Average mass216.276 Da
  • Monoisotopic mass216.115036 Da
  • ChemSpider ID2106458

More details:

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

3-Cyclohexene-1-carboxylic acid, 6-(phenylmethyl)- [ACD/Index Name]
6-Benzyl-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-Benzyl-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-benzyl-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
6-benzylcyclohex-3-ene-1-carboxylic acid
6-benzylcyclohex-3-enecarboxylic acid
6-Benzyl-cyclohex-3-enecarboxylic acid
77634-77-6 [RN]
MFCD01070427 [MDL number]
VS-09125

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

BAS 00658549 [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: 368.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 171.9±16.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 30.35
    ACD/KOC (pH 5.5): 224.25
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.54
    Polar Surface Area: 37 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 190.3±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000109 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):  20.31
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.375 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 :   9.39E-008  atm-m3/mole
   Group Method:   2.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -5.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9000
   Biowin2 (Non-Linear Model)     :   0.9506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8576  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.1375
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3339
 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):  0.0145 Pa (0.000109 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0074 
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.0229 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.807 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): 0.0118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.142E+005  hours   (1.309E+004 days)
    Half-Life from Model Lake : 3.428E+006  hours   (1.428E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0314          0.996        1000       
   Water     17.8            360          1000       
   Soil      78.1            720          1000       
   Sediment  4.09            3.24e+003    0          
     Persistence Time: 665 hr

    Click to predict properties on the Chemicalize site


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