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ChemSpider 2D Image | (1,1,2,2,3,3,4,5,5-~2~H_9_)Cyclohexane | C6H3D9

(1,1,2,2,3,3,4,5,5-2H9)Cyclohexane

  • Molecular FormulaC6H3D9
  • Average mass93.215 Da
  • Monoisotopic mass93.150391 Da
  • ChemSpider ID10430700

  • Non-standard isotope - Non-standard isotope

More details:

Date of deprecation: 11:17, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.0 g/cm3
Boiling Point: 80.7±0.0 °C at 760 mmHg
Vapour Pressure: 93.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 30.0±0.0 kJ/mol
Flash Point: -18.3±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 27.7±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.12
ACD/KOC (pH 5.5): 1251.47
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.12
ACD/KOC (pH 7.4): 1251.47
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.0 10-24cm3
Surface Tension: 25.9±0.0 dyne/cm
Molar Volume: 106.5±0.0 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) =  3.18
    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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