ChemSpider 2D Image | Methyl(1-~2~H)cyclopentane | C6H11D


  • Molecular FormulaC6H11D
  • Average mass85.166 Da
  • Monoisotopic mass85.100174 Da
  • ChemSpider ID9291116
  • Non-standard isotope - Non-standard isotope

More details:

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

Cyclopentane-d, 1-methyl- [ACD/Index Name]
Methyl(1-2H)cyclopentan [German] [ACD/IUPAC Name]
Methyl(1-2H)cyclopentane [ACD/IUPAC Name]
Méthyl(1-2H)cyclopentane [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 73.5±3.0 °C at 760 mmHg
Vapour Pressure: 124.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.1±0.0 kJ/mol
Flash Point: -23.9±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.60
ACD/KOC (pH 5.5): 1366.44
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.60
ACD/KOC (pH 7.4): 1366.44
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 108.7±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) =  3.10
    Log Kow (Exper. database match) =  3.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -85.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  133  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -142.5 deg C
    BP  (exp database):  71.8 deg C
    VP  (exp database):  1.38E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  49.37
       log Kow used: 3.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  42 mg/L (25 deg C)
        Exper. Ref:  MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.616 mg/L
    Wat Sol (Exper. database match) =  42.00
       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:   2.34E-001  atm-m3/mole
   Exper Database: 3.63E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.983E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (exp database)
  Log Kaw used:  1.171  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.199
      Log Koa (experimental database):  None

 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)    :   0.5535
   Biowin6 (MITI Non-Linear Model):   0.7175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7752
     BioHC Half-Life (days)     :   5.9590

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.84E+004 Pa (138 mm Hg)
  Log Koa (Koawin est  ): 2.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-010 
       Octanol/air (Koa) model:  3.88E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-009 
       Mackay model           :  1.3E-008 
       Octanol/air (Koa) model:  3.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6631 E-12 cm3/molecule-sec
      Half-Life =     1.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 1.895 (BCF = 78.51)
       log Kow used: 3.37 (expkow database)

 Volatilization from Water:
    Henry LC:  0.363 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.9376  hours   (56.26 min)
    Half-Life from Model Lake :      87.15  hours   (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.32  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.34  percent
    Total to Air:               93.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.7            45.3         1000       
   Water     60.5            360          1000       
   Soil      5.75            720          1000       
   Sediment  2.07            3.24e+003    0          
     Persistence Time: 102 hr


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