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ChemSpider 2D Image | (2-Methyl-1-propenyl)cyclopentane | C9H16

(2-Methyl-1-propenyl)cyclopentane

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID454862

More details:






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

(2-Methyl-1-propen-1-yl)cyclopentan [German] [ACD/IUPAC Name]
(2-Methyl-1-propen-1-yl)cyclopentane [ACD/IUPAC Name]
(2-Méthyl-1-propén-1-yl)cyclopentane [French] [ACD/IUPAC Name]
(2-Methyl-1-propenyl)cyclopentane
Cyclopentane, (2-methyl-1-propen-1-yl)- [ACD/Index Name]
Cyclopentane, (2-methyl-1-propenyl)-
53366-57-7 [RN]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      944 (estimated with error: 39) NIST Spectra mainlib_62499
      892 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 53366577; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) NIST Spectra nist ri
      895 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 53366577; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) NIST Spectra nist ri
      898 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 53366577; Active phase: Squalane; Data type: Kovats RI; Authors: Dielmann, G.; Schwengers, D.; Schomburg, G., Gas-chromatographische Retentionsdaten und Strukture chemischer Verbindungen Gesattigte und ungesattigte alkylsubstituierte Cyclopentane und Methylcyclopentane, Chromatographia, 7(5), 1974, 215-224.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 151.9±7.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.3±0.8 kJ/mol
Flash Point: 31.1±13.0 °C
Index of Refraction: 1.526
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 984.79
ACD/KOC (pH 5.5): 4833.23
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 984.79
ACD/KOC (pH 7.4): 4833.23
Polar Surface Area: 0 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 140.9±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.754
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  1.123  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.297
      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)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.4560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1628
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6717
     BioHC Half-Life (days)     :   4.6952

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  593 Pa (4.45 mm Hg)
  Log Koa (Koawin est  ): 3.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.06E-009 
       Octanol/air (Koa) model:  4.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-007 
       Mackay model           :  4.04E-007 
       Octanol/air (Koa) model:  3.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6678 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.94E-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 = 2.701 (BCF = 502.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.325 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    30.91  percent
    Total to Air:               68.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.416           0.52         1000       
   Water     44.7            360          1000       
   Soil      40.5            720          1000       
   Sediment  14.3            3.24e+003    0          
     Persistence Time: 137 hr




                    

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