ChemSpider 2D Image | [Bicyclohexyl]-1,1'-diol | C12H22O2

[Bicyclohexyl]-1,1'-diol

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID190551

More details:






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

[1,1'-Bicyclohexyl]-1,1'-diol [ACD/Index Name]
[Bicyclohexyl]-1,1'-diol
1,1'-Bi(cyclohexyl)-1,1'-diol [ACD/IUPAC Name]
1,1'-Bi(cyclohexyl)-1,1'-diol [German] [ACD/IUPAC Name]
1,1'-Bi(cyclohexyl)-1,1'-diol [French] [ACD/IUPAC Name]
1,1'-Bicyclohexyl-1,1'-diol
1,1'-DIHYDROXYBICYCLOHEXYL
2888-11-1 [RN]
[1,1'-bi(cyclohexane)]-1,1'-diol
1-(1-hydroxycyclohexyl)cyclohexan-1-ol
More...

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

AIDS017560 [DBID]
AIDS-017560 [DBID]
Enamine_000735 [DBID]
EU-0034303 [DBID]
NSC1472 [DBID]
ZINC00242845 [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: 304.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.2±6.0 kJ/mol
Flash Point: 139.4±13.6 °C
Index of Refraction: 1.548
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.39
ACD/KOC (pH 5.5): 400.80
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.39
ACD/KOC (pH 7.4): 400.80
Polar Surface Area: 40 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 177.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  72.75
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-007  atm-m3/mole
   Group Method:   2.68E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.753  (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)         :   0.2853
   Biowin2 (Non-Linear Model)     :   0.0372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4547
   Biowin6 (MITI Non-Linear Model):   0.4910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0325
 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):  0.00768 Pa (5.76E-005 mm Hg)
  Log Koa (Koawin est  ): 8.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  2.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.00202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2204 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.44
      Log Koc:  1.128 

 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 = 1.814 (BCF = 65.1)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1910  hours   (79.58 days)
    Half-Life from Model Lake : 2.095E+004  hours   (873.1 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            9.79         1000       
   Water     18              900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.74            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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