ChemSpider 2D Image | (1,2,3-~2~H_3_)Cyclohexane | C6H9D3

(1,2,3-2H3)Cyclohexane

  • Molecular FormulaC6H9D3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290073
  • Non-standard isotope - Non-standard isotope


More details:






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

(1,2,3-2H3)Cyclohexan [German] [ACD/IUPAC Name]
(1,2,3-2H3)Cyclohexane [ACD/IUPAC Name]
(1,2,3-2H3)Cyclohexane [French] [ACD/IUPAC Name]
Cyclohexane-1,2,3-d3 [ACD/Index Name]
Cyclohexane-1,2,3-d6

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.18
    Log Kow (Exper. database match) =  3.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  93.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6.6 deg C
    BP  (exp database):  80.7 deg C
    VP  (exp database):  9.69E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.02
       log Kow used: 3.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  55 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.757 mg/L
    Wat Sol (Exper. database match) =  55.00
       Exper. Ref:  MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-001  atm-m3/mole
   Group Method:   1.94E-001  atm-m3/mole
   Exper Database: 1.50E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (exp database)
  Log Kaw used:  0.788  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.652
      Log Koa (experimental database):  2.740

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.8198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1160
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7434
     BioHC Half-Life (days)     :  55.3803

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.29E+004 Pa (96.9 mm Hg)
  Log Koa (Exp database): 2.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-010 
       Octanol/air (Koa) model:  1.35E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-009 
       Mackay model           :  1.86E-008 
       Octanol/air (Koa) model:  1.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4783 E-12 cm3/molecule-sec
      Half-Life =     1.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.5
      Log Koc:  2.219 

 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 = 1.949 (BCF = 88.88)
       log Kow used: 3.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.15 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9397  hours   (56.38 min)
    Half-Life from Model Lake :      87.17  hours   (3.632 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.38  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:               92.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       25.3            34.3         1000       
   Water     58.3            360          1000       
   Soil      14.2            720          1000       
   Sediment  2.29            3.24e+003    0          
     Persistence Time: 105 hr




                    

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