ChemSpider 2D Image | Methylenecyclobutane | C5H8

Methylenecyclobutane

  • Molecular FormulaC5H8
  • Average mass68.117 Da
  • Monoisotopic mass68.062599 Da
  • ChemSpider ID13624

More details:






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

1120-56-5 [RN]
214-313-7 [EINECS]
Cyclobutane, methylene- [ACD/Index Name]
Methylencyclobutan [German] [ACD/IUPAC Name]
Methylenecyclobutane [ACD/IUPAC Name]
Méthylènecyclobutane [French] [ACD/IUPAC Name]
MFCD00001335 [MDL number]
[1120-56-5] [RN]
959957-92-7 [RN]
methylidenecyclobutane

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

M45008_ALDRICH [DBID]
NSC 90355 [DBID]
NSC90355 [DBID]
TZ0GB8VNX6 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      536 (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: 1120565; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 27 C; CAS no: 1120565; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      546 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 30 C; CAS no: 1120565; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography - Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra mainlib_227746, replib_214, replib_291782, nist ri
      534 (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: 1120565; 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
      537 (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: 1120565; 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
      539 (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: 1120565; 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 (Linear):

      535 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 1120565; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 42.2±0.0 °C at 760 mmHg
Vapour Pressure: 407.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.5±0.8 kJ/mol
Flash Point: -46.2±5.8 °C
Index of Refraction: 1.436
Molar Refractivity: 22.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.81
ACD/KOC (pH 5.5): 346.66
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.81
ACD/KOC (pH 7.4): 346.66
Polar Surface Area: 0 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 21.2±5.0 dyne/cm
Molar Volume: 86.7±5.0 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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  409  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -134.7 deg C
    BP  (exp database):  42.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  235.7
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-002  atm-m3/mole
   Group Method:   5.48E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  0.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.8851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5810
   Biowin6 (MITI Non-Linear Model):   0.7901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3290
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7428
     BioHC Half-Life (days)     :   5.5309

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.43E+004 Pa (407 mm Hg)
  Log Koa (Koawin est  ): 2.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-011 
       Octanol/air (Koa) model:  2.7E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-009 
       Mackay model           :  4.42E-009 
       Octanol/air (Koa) model:  2.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4390 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.21E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 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 = 1.305 (BCF = 20.2)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      0.851  hours   (51.06 min)
    Half-Life from Model Lake :      78.49  hours   (3.27 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.53  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               94.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.09            4.03         1000       
   Water     83.9            360          1000       
   Soil      9.29            720          1000       
   Sediment  0.689           3.24e+003    0          
     Persistence Time: 73.4 hr




                    

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