ChemSpider 2D Image | 1-Benzylcyclohexanol | C13H18O

1-Benzylcyclohexanol

  • Molecular FormulaC13H18O
  • Average mass190.281 Da
  • Monoisotopic mass190.135757 Da
  • ChemSpider ID67325

More details:

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

1-(Phenylmethyl)cyclohexanol
1944-01-0 [RN]
1-Benzylcyclohexanol [ACD/IUPAC Name]
1-Benzylcyclohexanol [German] [ACD/IUPAC Name]
1-Benzylcyclohexanol [French] [ACD/IUPAC Name]
217-740-7 [EINECS]
Cyclohexanol, 1-(phenylmethyl)- [ACD/Index Name]
MFCD00155242 [MDL number]
1-benzylcyclohexan-1-ol
1-benzylcyclohexanol|cyclohexanol, 1-(phenylmethyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-05558 [DBID]
NSC113513 [DBID]
NSC406777 [DBID]
ZINC01232429 [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: 299.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±3.0 kJ/mol
    Flash Point: 118.2±11.0 °C
    Index of Refraction: 1.561
    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: 3.42
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.54
    ACD/KOC (pH 5.5): 1366.09
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.54
    ACD/KOC (pH 7.4): 1366.09
    Polar Surface Area: 20 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 180.2±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  90.39
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  333.73 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:   7.05E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -4.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6558
   Biowin2 (Non-Linear Model)     :   0.7230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.2870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4790
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 8.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  7.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.00574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5044 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  515.3
      Log Koc:  2.712 

 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 = 2.225 (BCF = 167.9)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.146E+004  hours   (477.4 days)
    Half-Life from Model Lake : 1.251E+005  hours   (5213 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.235           11.9         1000       
   Water     14.5            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  2.14            8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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