ChemSpider 2D Image | Cyclohexanol-d12 | C6D12O

Cyclohexanol-d12

  • Molecular FormulaC6D12O
  • Average mass112.233 Da
  • Monoisotopic mass112.164139 Da
  • ChemSpider ID2006145

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H11)Cyclohexan(2H)ol [ACD/IUPAC Name]
(2H11)Cyclohexan(2H)ol [German] [ACD/IUPAC Name]
(2H11)Cyclohexan(2H)ol [French] [ACD/IUPAC Name]
266-389-6 [EINECS]
66522-78-9 [RN]
CYCLOHEXAN-1,2,2,3,3,4,4,5,5,6,6-D11-OL-D
Cyclohexan-d11-ol-d [ACD/Index Name]
Cyclohexanol-d12
Cyclohexyl alcohol-d12
MFCD00064167 [MDL number]
More...

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

175773_ALDRICH [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: 159.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.1±6.0 kJ/mol
Flash Point: 67.8±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 125.93
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 125.93
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 103.4±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) =  1.64
    Log Kow (Exper. database match) =  1.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.65  (Modified Grain method)
    MP  (exp database):  25.4 deg C
    BP  (exp database):  160.8 deg C
    VP  (exp database):  8.00E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.807 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.366e+004
       log Kow used: 1.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.2e+004 mg/L (10 deg C)
        Exper. Ref:  FISHER,WB & VANPEPPEN,JF (1978)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46608 mg/L
    Wat Sol (Exper. database match) =  42000.00
       Exper. Ref:  FISHER,WB & VANPEPPEN,JF (1978)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
   Exper Database: 4.40E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (exp database)
  Log Kaw used:  -3.745  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.975
      Log Koa (experimental database):  5.180

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6864
   Biowin6 (MITI Non-Linear Model):   0.8444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4082
 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):  108 Pa (0.807 mm Hg)
  Log Koa (Exp database): 5.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-008 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  2.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4778 E-12 cm3/molecule-sec
      Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.106
      Log Koc:  0.909 

 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 = 0.247 (BCF = 1.766)
       log Kow used: 1.23 (expkow database)

 Volatilization from Water:
    Henry LC:  4.4E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      134.2  hours   (5.591 days)
    Half-Life from Model Lake :       1548  hours   (64.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            14.7         1000       
   Water     41.5            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 362 hr

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