ChemSpider 2D Image | Ethylcyclobutane | C6H12

Ethylcyclobutane

  • Molecular FormulaC6H12
  • Average mass84.160 Da
  • Monoisotopic mass84.093903 Da
  • ChemSpider ID221079

More details:






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

Cyclobutane, ethyl- [ACD/Index Name]
Ethylcyclobutan [German] [ACD/IUPAC Name]
Ethylcyclobutane [ACD/IUPAC Name]
Éthylcyclobutane [French] [ACD/IUPAC Name]
1-ETHYLCYCLOBUTANE
4806-61-5 [RN]
5442-66-0 [RN]

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

NSC73917 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      640 (estimated with error: 39) NIST Spectra mainlib_504, replib_114382
      621 (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: 4806615; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      624 (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: 4806615; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      623 (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: 4806615; Active phase: Squalane; Data type: Kovats RI; Authors: Cramers, C.A.; Rijks, J.A.; Pacakova, V.; de Andrade, I.R., The application of precision gas chromatography to the identification of types of hydrocarbons, J. Chromatogr., 51, 1970, 13-21.) NIST Spectra nist ri
      619 (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: 4806615; 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
      622 (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: 4806615; 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
      625 (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: 4806615; 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
      626 (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: 4806615; 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):

      621 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4806615; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      619.37 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 10 min; CAS no: 4806615; Active phase: Methyl Silicone; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P., Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees, Phys. Chem. Earth, 24(6), 1999, 729-732.) NIST Spectra nist ri
    • Retention Index (Linear):

      627.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 4806615; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 70.7±0.0 °C at 760 mmHg
Vapour Pressure: 138.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -22.8±11.7 °C
Index of Refraction: 1.425
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.20
ACD/KOC (pH 5.5): 1110.59
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.20
ACD/KOC (pH 7.4): 1110.59
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 108.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  78.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -84.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  139  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -142.9 deg C
    BP  (exp database):  70.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  83.6
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-001  atm-m3/mole
   Group Method:   2.34E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  1.018  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.7549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4619
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7528
     BioHC Half-Life (days)     :   5.6599

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.8E+004 Pa (135 mm Hg)
  Log Koa (Koawin est  ): 2.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-010 
       Octanol/air (Koa) model:  2.96E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-009 
       Mackay model           :  1.33E-008 
       Octanol/air (Koa) model:  2.37E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5139 E-12 cm3/molecule-sec
      Half-Life =     3.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.182 

 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 = 1.689 (BCF = 48.82)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.255 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9382  hours   (56.29 min)
    Half-Life from Model Lake :      87.16  hours   (3.632 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.01  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:               95.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.3            73.1         1000       
   Water     56.3            360          1000       
   Soil      4.29            720          1000       
   Sediment  1.14            3.24e+003    0          
     Persistence Time: 109 hr




                    

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