Methylcyclopropane C4H8 structure

Flashcard maker : Cara Robinson

C4H8 structure
Molecular Formula C4H8
Average mass 56.106 Da
Density 0.8┬▒0.1 g/cm3
Boiling Point 0.5┬▒3.0 °C at 760 mmHg
Flash Point -79.3┬▒10.6 °C
Molar Refractivity 18.5┬▒0.3 cm3
Polarizability 7.4┬▒0.5 10-24cm3
Surface Tension 22.5┬▒3.0 dyne/cm
Molar Volume 73.2┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -177.3 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19376
      -177.16 ┬░C Jean-Claude Bradley Open Melting Point Dataset 27987, 27988
      -177.25 ┬░C Jean-Claude Bradley Open Melting Point Dataset 27987, 27988
  • Gas Chromatography
    • Retention Index (Kovats):

      414.5 (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: 120 C; CAS no: 594116; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      415 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 594116; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) 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: 0.5┬▒3.0 °C at 760 mmHg
Vapour Pressure: 1779.2┬▒0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.0┬▒0.8 kJ/mol
Flash Point: -79.3┬▒10.6 °C
Index of Refraction: 1.420
Molar Refractivity: 18.5┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 30.18
ACD/KOC (pH 5.5): 398.89
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 30.18
ACD/KOC (pH 7.4): 398.89
Polar Surface Area: 0 Å2
Polarizability: 7.4┬▒0.5 10-24cm3
Surface Tension: 22.5┬▒3.0 dyne/cm
Molar Volume: 73.2┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 24.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -109.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.74E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -177.3 deg C
 BP (exp database): 0.7 deg C
 VP (exp database): 1.58E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 615.4
 log Kow used: 2.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 96.715 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: 1.17E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.118E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.12 (KowWin est)
 Log Kaw used: 0.773 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.347
 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) : 0.5975
 Biowin6 (MITI Non-Linear Model): 0.7806
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5559
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5976
 BioHC Half-Life (days) : 3.9594

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.11E+005 Pa (1.58E+003 mm Hg)
 Log Koa (Koawin est ): 1.347
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.42E-011 
 Octanol/air (Koa) model: 5.46E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.14E-010 
 Mackay model : 1.14E-009 
 Octanol/air (Koa) model: 4.37E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2825 E-12 cm3/molecule-sec
 Half-Life = 37.862 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.27E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.71
 Log Koc: 1.631 

 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 = 0.932 (BCF = 8.557)
 log Kow used: 2.12 (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: 0.59 percent
 Total to Air: 97.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 54.6 909 1000 
 Water 44.1 360 1000 
 Soil 1.13 720 1000 
 Sediment 0.179 3.24e+003 0 
 Persistence Time: 139 hr




 

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