ChemSpider 2D Image | 1,3-Dimethylcyclopentane | C7H14

1,3-Dimethylcyclopentane

  • Molecular FormulaC7H14
  • Average mass98.186 Da
  • Monoisotopic mass98.109550 Da
  • ChemSpider ID16233

More details:

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

(E)-1,3-Dimethyl-cyclopentane
1,3-Dimethylcyclopentan [German] [ACD/IUPAC Name]
1,3-Dimethylcyclopentane [ACD/IUPAC Name]
1,3-Diméthylcyclopentane [French] [ACD/IUPAC Name]
219-521-1 [EINECS]
2453-00-1 [RN]
Cyclopentane, 1,3-dimethyl- [ACD/Index Name]
(1R,3R)-1,3-Dimethylcyclopentane [ACD/IUPAC Name]
(1S,3S)-1,3-Dimethylcyclopentane [ACD/IUPAC Name]
1,3-Dimethylcyclopentane cis
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 97.2±7.0 °C at 760 mmHg
Vapour Pressure: 48.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.4±0.0 kJ/mol
Flash Point: -5.6±11.7 °C
Index of Refraction: 1.419
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 335.18
ACD/KOC (pH 5.5): 2234.62
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.18
ACD/KOC (pH 7.4): 2234.62
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 22.0±3.0 dyne/cm
Molar Volume: 128.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -133.7 deg C
    BP  (exp database):  90.8 deg C
    VP  (exp database):  6.62E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.92
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-001  atm-m3/mole
   Group Method:   3.97E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  1.142  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5049
   Biowin6 (MITI Non-Linear Model):   0.5450
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3958
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6167
     BioHC Half-Life (days)     :   4.1375

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.83E+003 Pa (66.2 mm Hg)
  Log Koa (Koawin est  ): 2.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-010 
       Octanol/air (Koa) model:  5.86E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-008 
       Mackay model           :  2.72E-008 
       Octanol/air (Koa) model:  4.69E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8044 E-12 cm3/molecule-sec
      Half-Life =     1.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 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 = 2.010 (BCF = 102.4)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.339 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.013  hours
    Half-Life from Model Lake :      94.14  hours   (3.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.28  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.20  percent
    Total to Air:               92.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.3            37.7         1000       
   Water     60.6            360          1000       
   Soil      8.3             720          1000       
   Sediment  2.8             3.24e+003    0          
     Persistence Time: 101 hr

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