ChemSpider 2D Image | 1,1'-Bi(cyclohexan)-1'-en-2-ol | C12H20O

1,1'-Bi(cyclohexan)-1'-en-2-ol

  • Molecular FormulaC12H20O
  • Average mass180.287 Da
  • Monoisotopic mass180.151413 Da
  • ChemSpider ID2052307

More details:

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

1,1'-Bi(cyclohexan)-1'-en-2-ol [ACD/IUPAC Name]
1,1'-Bi(cyclohexan)-1'-en-2-ol [German] [ACD/IUPAC Name]
1,1'-Bi(cyclohexan)-1'-én-2-ol [French] [ACD/IUPAC Name]
Cyclohexanol, 2-(1-cyclohexen-1-yl)- [ACD/Index Name]
[1,1'-bi(cyclohexan)]-1'-en-2-ol
2-(cyclohex-1-en-1-yl)cyclohexan-1-ol
2-(cyclohexen-1-yl)cyclohexan-1-ol
65181-96-6 [RN]
Bicyclohexyl-1'-en-2-ol
MFCD00296982 [MDL number]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 286.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±6.0 kJ/mol
    Flash Point: 112.8±13.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 216.80
    ACD/KOC (pH 5.5): 1635.89
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 216.80
    ACD/KOC (pH 7.4): 1635.89
    Polar Surface Area: 20 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 174.8±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    Subcooled liquid VP: 0.000405 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):  42.58
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  471.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -3.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8204
   Biowin2 (Non-Linear Model)     :   0.8273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5258
   Biowin6 (MITI Non-Linear Model):   0.4967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0141
 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):  0.054 Pa (0.000405 mm Hg)
  Log Koa (Koawin est  ): 7.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-005 
       Octanol/air (Koa) model:  8.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  0.000679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0236 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 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): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  312.6
      Log Koc:  2.495 

 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 = 2.564 (BCF = 366.6)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.28  hours   (2.72 days)
    Half-Life from Model Lake :      824.8  hours   (34.37 days)

 Removal In Wastewater Treatment:
    Total removal:              42.34  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.54  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0521          0.501        1000       
   Water     22.6            360          1000       
   Soil      72.4            720          1000       
   Sediment  4.87            3.24e+003    0          
     Persistence Time: 477 hr

    Click to predict properties on the Chemicalize site


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