ChemSpider 2D Image | 1-Ethyl-5-methylcyclopentene | C8H14

1-Ethyl-5-methylcyclopentene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID484351

More details:

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

1-Ethyl-5-methylcyclopenten [German] [ACD/IUPAC Name]
1-Ethyl-5-methylcyclopentene [ACD/IUPAC Name]
1-Éthyl-5-méthylcyclopentène [French] [ACD/IUPAC Name]
2-Ethyl-3-methylcyclopentene
Cyclopentene, 1-ethyl-5-methyl- [ACD/Index Name]
1-Ethyl-5-methyl-1-cyclopentene
97797-57-4 [RN]
cyclopentene, 2-ethyl-3-methyl-
MFCD00061054

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

  • Gas Chromatography

    • Retention Index (Kovats):

      832 (estimated with error: 39) NIST Spectra mainlib_114420

    • Retention Index (Normal Alkane):

      801.6 (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: 97797574; 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 unleaded gasoline, 2003.) NIST Spectra nist ri
      827.7 (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: 97797574; 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 unleaded gasoline, 2003.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 124.8±7.0 °C at 760 mmHg
Vapour Pressure: 15.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.8 kJ/mol
Flash Point: 11.8±6.6 °C
Index of Refraction: 1.446
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 416.50
ACD/KOC (pH 5.5): 2610.50
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 416.50
ACD/KOC (pH 7.4): 2610.50
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 137.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.01
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4926
   Biowin6 (MITI Non-Linear Model):   0.5461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4288
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5605
     BioHC Half-Life (days)     :   3.6351

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.59E+003 Pa (11.9 mm Hg)
  Log Koa (Koawin est  ): 3.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-009 
       Octanol/air (Koa) model:  3.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-008 
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3353 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 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): 1.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  464.2
      Log Koc:  2.667 

 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 = 2.323 (BCF = 210.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.138 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.076  hours
    Half-Life from Model Lake :      99.76  hours   (4.157 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.38  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.51  percent
    Total to Air:               82.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.514           0.521        1000       
   Water     54.5            360          1000       
   Soil      39.1            720          1000       
   Sediment  5.96            3.24e+003    0          
     Persistence Time: 113 hr

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