ChemSpider 2D Image | Dicyclohexylcarbinol | C13H24O

Dicyclohexylcarbinol

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID70573

More details:






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

224-695-7 [EINECS]
4453-82-1 [RN]
Cyclohexanemethanol, α-cyclohexyl-
Cyclohexanemethanol, α-cyclohexyl- [ACD/Index Name]
Dicyclohexylcarbinol
Dicyclohexylmethanol [ACD/IUPAC Name]
Dicyclohexylmethanol [German] [ACD/IUPAC Name]
Dicyclohexylméthanol [French] [ACD/IUPAC Name]
Dicyclohexyl carbinol
dicyclohexylmethan-1-ol
More...

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

MFCD00001474 [DBID]
317721_ALDRICH [DBID]
AI3-05548 [DBID]
NSC60010 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 270.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.1±6.0 kJ/mol
Flash Point: 136.4±8.6 °C
Index of Refraction: 1.500
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.18
ACD/KOC (pH 5.5): 2742.34
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 446.18
ACD/KOC (pH 7.4): 2742.34
Polar Surface Area: 20 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 202.1±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000251  (Modified Grain method)
    Subcooled liquid VP: 0.000286 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):  11.41
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-005  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.683E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -3.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8128
   Biowin2 (Non-Linear Model)     :   0.7922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9253  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4607
   Biowin6 (MITI Non-Linear Model):   0.4671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3182
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (Koawin est  ): 8.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  2.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  0.00202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7632 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.5
      Log Koc:  2.761 

 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 = 3.008 (BCF = 1019)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      120.5  hours   (5.021 days)
    Half-Life from Model Lake :       1432  hours   (59.67 days)

 Removal In Wastewater Treatment:
    Total removal:              71.24  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.51  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.653           8.08         1000       
   Water     19.6            360          1000       
   Soil      64.5            720          1000       
   Sediment  15.2            3.24e+003    0          
     Persistence Time: 539 hr




                    

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