ChemSpider 2D Image | 4-Methylcyclopentene | C6H10

4-Methylcyclopentene

  • Molecular FormulaC6H10
  • Average mass82.144 Da
  • Monoisotopic mass82.078247 Da
  • ChemSpider ID14893

More details:






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

1-Methyl-3-cyclopentene
4-Methylcyclopenten [German] [ACD/IUPAC Name]
4-Methylcyclopentene [ACD/IUPAC Name]
4-Méthylcyclopentène [French] [ACD/IUPAC Name]
Cyclopentene, 4-methyl- [ACD/Index Name]
1759-81-5 [RN]
4-Methyl-1-cyclopentene
4-Methylcyclopentene.
Cyclopentene,4-methyl-
ZR36R3G0PY

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      643 (estimated with error: 39) NIST Spectra mainlib_19270
      610 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 1759815; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 1759815; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      618.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 1759815; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      611 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -20 C; CAS no: 1759815; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Ramnas, O.; Ostermark, U.; Peterson, G., Characterization of sixty alkenes in a cat-cracked gasoline naphtha by gas chromatography, Chromatographia, 38(3/4), 1994, 222-226.) NIST Spectra nist ri
      610 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1759815; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 65.7±0.0 °C at 760 mmHg
Vapour Pressure: 168.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.5±0.8 kJ/mol
Flash Point: -29.5±10.3 °C
Index of Refraction: 1.449
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.43
ACD/KOC (pH 5.5): 542.85
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.43
ACD/KOC (pH 7.4): 542.85
Polar Surface Area: 0 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 102.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  83.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  169  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -160.8 deg C
    BP  (exp database):  65.7 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  128.8
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-002  atm-m3/mole
   Group Method:   6.14E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  0.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7084
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0176  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5324
   Biowin6 (MITI Non-Linear Model):   0.6397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4089
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5844
     BioHC Half-Life (days)     :   3.8402

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.21E+004 Pa (166 mm Hg)
  Log Koa (Koawin est  ): 2.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-010 
       Octanol/air (Koa) model:  7.05E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-009 
       Mackay model           :  1.08E-008 
       Octanol/air (Koa) model:  5.64E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9162 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 7.87E-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 = 1.523 (BCF = 33.35)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0662 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9329  hours   (55.97 min)
    Half-Life from Model Lake :      86.18  hours   (3.591 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.29  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:               94.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            1.04         1000       
   Water     83.5            360          1000       
   Soil      13.8            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 73.8 hr




                    

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