Cyclobutane C4H8 structure

Flashcard maker : Robert Lollar

Molecular FormulaC4H8
Average mass56.106 Da
Density0.8±0.1 g/cm3
Boiling Point12.5±0.0 °C at 760 mmHg
Flash Point-66.6±11.7 °C
Molar Refractivity18.4±0.3 cm3
Polarizability7.3±0.5 10-24cm3
Surface Tension25.9±3.0 dyne/cm
Molar Volume71.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -91 °C Jean-Claude Bradley Open Melting Point Dataset 13107
      -90.6 °C Jean-Claude Bradley Open Melting Point Dataset 20035
      -90.67 °C Jean-Claude Bradley Open Melting Point Dataset 27949
  • Gas Chromatography
    • Retention Index (Kovats):

      480 (estimated with error: 39) NIST Spectra mainlib_107, replib_62181
      462 (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: 287230; 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
      464 (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: 287230; 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
      465 (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: 287230; 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
      467 (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: 287230; 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: 12.5±0.0 °C at 760 mmHg
Vapour Pressure: 1179.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.2±0.0 kJ/mol
Flash Point: -66.6±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.77
ACD/KOC (pH 5.5): 315.64
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.77
ACD/KOC (pH 7.4): 315.64
Polar Surface Area: 0 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 71.0±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) = 2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 34.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): -106.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.17E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -90.6 deg C
 BP (exp database): 12.6 deg C
 VP (exp database): 1.18E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 532.6
 log Kow used: 2.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 149.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.45E-001 atm-m3/mole
 Group Method: 9.74E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.054E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.19 (KowWin est)
 Log Kaw used: 0.773 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.417
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7208
 Biowin2 (Non-Linear Model) : 0.9013
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0752 (weeks )
 Biowin4 (Primary Survey Model) : 3.7668 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6241
 Biowin6 (MITI Non-Linear Model): 0.8644
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3560
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.5658
 BioHC Half-Life (days) : 36.7972

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.57E+005 Pa (1.18E+003 mm Hg)
 Log Koa (Koawin est ): 1.417
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.91E-011 
 Octanol/air (Koa) model: 6.41E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.89E-010 
 Mackay model : 1.53E-009 
 Octanol/air (Koa) model: 5.13E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5826 E-12 cm3/molecule-sec
 Half-Life = 6.758 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 81.101 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.11E-009 (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 = 0.989 (BCF = 9.748)
 log Kow used: 2.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.145 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.7674 hours (46.04 min)
 Half-Life from Model Lake : 71.18 hours (2.966 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.25 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.64 percent
 Total to Air: 97.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 47.9 171 1000 
 Water 50.5 360 1000 
 Soil 1.39 720 1000 
 Sediment 0.224 3.24e+003 0 
 Persistence Time: 122 hr




 

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