ChemSpider 2D Image | (4-Phenylcyclohexyl)methanol | C13H18O

(4-Phenylcyclohexyl)methanol

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID2355468

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

(4-Phenylcyclohexyl)methanol [ACD/IUPAC Name]
(4-Phenylcyclohexyl)methanol [German] [ACD/IUPAC Name]
(4-Phenyl-cyclohexyl)-methanol
(4-Phénylcyclohexyl)méthanol [French] [ACD/IUPAC Name]
83811-73-8 [RN]
Cyclohexanemethanol, 4-phenyl- [ACD/Index Name]
[83811-73-8] [RN]
202601-76-1 [RN]
4-phenylcyclohexylmethanol
87073-90-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00333334 [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: 310.7±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 131.5±15.1 °C
    Index of Refraction: 1.529
    Molar Refractivity: 58.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 183.72
    ACD/KOC (pH 5.5): 1453.09
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.72
    ACD/KOC (pH 7.4): 1453.09
    Polar Surface Area: 20 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 189.2±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-005  (Modified Grain method)
    Subcooled liquid VP: 7.33E-005 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):  97
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-007  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.880E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9984
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8858  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4793
   Biowin6 (MITI Non-Linear Model):   0.5364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 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):  0.00977 Pa (7.33E-005 mm Hg)
  Log Koa (Koawin est  ): 8.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  6.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.00523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9841 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  591.6
      Log Koc:  2.772 

 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 = 1.547 (BCF = 35.26)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.045E+004  hours   (435.4 days)
    Half-Life from Model Lake : 1.141E+005  hours   (4755 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.574           12.2         1000       
   Water     20.4            360          1000       
   Soil      77.5            720          1000       
   Sediment  1.55            3.24e+003    0          
     Persistence Time: 578 hr

    Click to predict properties on the Chemicalize site


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