ChemSpider 2D Image | Cyclobutene | C4H6

Cyclobutene

  • Molecular FormulaC4H6
  • Average mass54.090 Da
  • Monoisotopic mass54.046951 Da
  • ChemSpider ID63164

More details:






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

Cyclobutene [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
1,2-cyclobutanediyl
212-496-8 [EINECS]
Cyclobuten [German] [ACD/IUPAC Name]
Cyclobutène [French] [ACD/IUPAC Name]
1-cyclobutene
822-35-5 [RN]
环丁烯 [Chinese]
  • Gas Chromatography
    • Retention Index (Kovats):

      462 (estimated with error: 39) NIST Spectra mainlib_151947
      432 (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: 822355; 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
      433 (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: 822355; 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: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 822355; 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
      434 (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: 822355; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 2.0±0.0 °C at 760 mmHg
Vapour Pressure: 1692.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.1±0.8 kJ/mol
Flash Point: -72.3±10.3 °C
Index of Refraction: 1.474
Molar Refractivity: 18.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.97
ACD/KOC (pH 5.5): 229.83
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.97
ACD/KOC (pH 7.4): 229.83
Polar Surface Area: 0 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 64.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  37.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  810.6
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  548.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-002  atm-m3/mole
   Group Method:   2.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.673E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  0.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.9038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6030
   Biowin6 (MITI Non-Linear Model):   0.8167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4490
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6540
     BioHC Half-Life (days)     :   4.5084

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.2E+005 Pa (1.65E+003 mm Hg)
  Log Koa (Koawin est  ): 1.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-011 
       Octanol/air (Koa) model:  1.52E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-010 
       Mackay model           :  1.09E-009 
       Octanol/air (Koa) model:  1.22E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0433 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.250 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 7.92E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.823 (BCF = 6.658)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0376 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7619  hours   (45.72 min)
    Half-Life from Model Lake :      69.98  hours   (2.916 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.58  percent
    Total to Air:               93.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            1.05         1000       
   Water     92.8            360          1000       
   Soil      5               720          1000       
   Sediment  0.321           3.24e+003    0          
     Persistence Time: 66.5 hr




                    

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