ChemSpider 2D Image | Methallylcyclopentane | C9H16

Methallylcyclopentane

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID477702

More details:

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

(2-Methyl-2-propen-1-yl)cyclopentan [German] [ACD/IUPAC Name]
(2-Methyl-2-propen-1-yl)cyclopentane [ACD/IUPAC Name]
(2-Méthyl-2-propén-1-yl)cyclopentane [French] [ACD/IUPAC Name]
(2-Methyl-2-propenyl)cyclopentane
219726-61-1 [RN]
Cyclopentane, (2-methyl-2-propen-1-yl)- [ACD/Index Name]
Methallylcyclopentane
(2-Methyl-allyl)cyclopentane
(2-Methylprop-2-en-1-yl)cyclopentane
2-methylprop-2-enylcyclopentane
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.2±7.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.8 kJ/mol
Flash Point: 30.9±8.1 °C
Index of Refraction: 1.447
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 540.36
ACD/KOC (pH 5.5): 3145.28
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 540.36
ACD/KOC (pH 7.4): 3145.28
Polar Surface Area: 0 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 154.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.073
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-001  atm-m3/mole
   Group Method:   2.18E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  1.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4961
   Biowin6 (MITI Non-Linear Model):   0.5651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1949
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8283
     BioHC Half-Life (days)     :   6.7344

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  865 Pa (6.49 mm Hg)
  Log Koa (Koawin est  ): 3.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-009 
       Octanol/air (Koa) model:  6.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-007 
       Mackay model           :  2.77E-007 
       Octanol/air (Koa) model:  5.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.6127 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.190 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  800.5
      Log Koc:  2.903 

 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 = 2.761 (BCF = 577.2)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.82  percent
    Total to Air:               65.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             3.68         1000       
   Water     34.7            360          1000       
   Soil      49.9            720          1000       
   Sediment  13.3            3.24e+003    0          
     Persistence Time: 176 hr

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