ChemSpider 2D Image | 1-Ethyl-2-methylcyclopentane | C8H16

1-Ethyl-2-methylcyclopentane

  • Molecular FormulaC8H16
  • Average mass112.213 Da
  • Monoisotopic mass112.125198 Da
  • ChemSpider ID120488

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1-ethyl-2-methyl(trans)-cyclopentane
1-Ethyl-2-methylcyclopentan [German] [ACD/IUPAC Name]
1-Ethyl-2-methylcyclopentane [ACD/IUPAC Name]
1-Éthyl-2-méthylcyclopentane [French] [ACD/IUPAC Name]
1-methyl-trans-2-ethylcyclopentane
Cyclopentane, 1-ethyl-2-methyl- [ACD/Index Name]
1-Ethyl-2-methylcyclopentane, (Z)-
1-METHYL-2-ETHYLCYCLOPENTANE (TRANS)
1-Methyl-cis-2-ethylcyclopentane
3726-46-3 [RN]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      821 (estimated with error: 39) NIST Spectra mainlib_1613, mainlib_150594, replib_114273, replib_118884
    • Retention Index (Normal Alkane):

      776 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.15 mm; Column length: 50 m; Column type: Capillary; Description: 30C(5min)=>2C/min =>80C=>5C/min=>120C=> 10C/min =>190C; CAS no: 3726463; Active phase: BP-1; Carrier gas: H2; Data type: Normal alkane RI; Authors: SGE, Analysis of gasoline range hydrocarbons. PET 01 - Petroleum, 2004.) NIST Spectra nist ri
      789 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 3726463; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      793 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 3726463; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      788 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3726463; 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
      811 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3726463; 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
      792 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 3726463; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) NIST Spectra nist ri
      794 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 3726463; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) 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: 124.1±7.0 °C at 760 mmHg
Vapour Pressure: 15.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.7±0.8 kJ/mol
Flash Point: 13.5±11.7 °C
Index of Refraction: 1.421
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 966.69
ACD/KOC (pH 5.5): 4769.46
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 966.69
ACD/KOC (pH 7.4): 4769.46
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 146.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -105.9 deg C
    BP  (exp database):  121.2 deg C
    VP  (exp database):  2.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.67
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-001  atm-m3/mole
   Group Method:   5.60E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  1.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9512  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5126
   Biowin6 (MITI Non-Linear Model):   0.5511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4218
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6831
     BioHC Half-Life (days)     :   4.8210

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.67E+003 Pa (20 mm Hg)
  Log Koa (Koawin est  ): 2.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-009 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-008 
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3853 E-12 cm3/molecule-sec
      Half-Life =     1.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-008 (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 = 2.388 (BCF = 244.5)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.45 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.082  hours
    Half-Life from Model Lake :      100.6  hours   (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.50  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.52  percent
    Total to Air:               81.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.9            30.6         1000       
   Water     54.8            360          1000       
   Soil      16.1            720          1000       
   Sediment  7.13            3.24e+003    0          
     Persistence Time: 112 hr




                    

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