ChemSpider 2D Image | Ethylidenecyclopentane | C7H12

Ethylidenecyclopentane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID67620

More details:






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

2146-37-4 [RN]
218-413-1 [EINECS]
Cyclopentane, ethylidene- [ACD/Index Name]
Ethylidencyclopentan [German] [ACD/IUPAC Name]
Ethylidenecyclopentane [ACD/IUPAC Name]
Éthylidènecyclopentane [French] [ACD/IUPAC Name]
MFCD00019319 [MDL number]
ethyl idenecyclopentane
ethylidenecyclopentane 99%
ethylidenecyclopentane, 90+%

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

NSC74129 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar B20209
      26-37 Alfa Aesar B20209
      3 Alfa Aesar B20209
      Danger Alfa Aesar B20209
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B20209
      H224 Alfa Aesar B20209
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B20209
  • Gas Chromatography
    • Retention Index (Kovats):

      784 (estimated with error: 39) NIST Spectra mainlib_845, replib_114403, replib_151340
      766.9 (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: 50 C; CAS no: 2146374; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      770.3 (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: 70 C; CAS no: 2146374; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      772 (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: 2146374; 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
      776 (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: 2146374; 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
      763 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 2146374; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      768 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 2146374; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      771 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 2146374; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      774 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 2146374; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      772 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 2146374; 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: 0.9±0.1 g/cm3
Boiling Point: 115.0±0.0 °C at 760 mmHg
Vapour Pressure: 23.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±0.8 kJ/mol
Flash Point: 2.7±13.0 °C
Index of Refraction: 1.554
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.86
ACD/KOC (pH 5.5): 1189.21
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.86
ACD/KOC (pH 7.4): 1189.21
Polar Surface Area: 0 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 105.9±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -129.5 deg C
    BP  (exp database):  115 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.17
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-001  atm-m3/mole
   Group Method:   7.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.347E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  0.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.6777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2029
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7413
     BioHC Half-Life (days)     :   5.5121

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.91E+003 Pa (21.8 mm Hg)
  Log Koa (Koawin est  ): 2.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-009 
       Octanol/air (Koa) model:  1.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.73E-008 
       Mackay model           :  8.26E-008 
       Octanol/air (Koa) model:  8.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3152 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.421 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): 5.99E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 2.001 (BCF = 100.2)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.0756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.008  hours
    Half-Life from Model Lake :      93.23  hours   (3.885 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.86  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.23  percent
    Total to Air:               89.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           0.522        1000       
   Water     63.4            360          1000       
   Soil      33.1            720          1000       
   Sediment  2.87            3.24e+003    0          
     Persistence Time: 97 hr




                    

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