Vinylcyclopropane C5H8 structure Flashcard

C5H8 structure
Molecular FormulaC5H8
Average mass68.117 Da
Density0.9±0.1 g/cm3
Boiling Point32.1±7.0 °C at 760 mmHg
Flash Point-45.1±13.0 °C
Molar Refractivity24.6±0.3 cm3
Polarizability9.8±0.5 10-24cm3
Surface Tension31.0±3.0 dyne/cm
Molar Volume74.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      536 (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: 693867; 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
      515.6 (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: 693867; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 32.1±7.0 °C at 760 mmHg
Vapour Pressure: 589.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.6±0.8 kJ/mol
Flash Point: -45.1±13.0 °C
Index of Refraction: 1.579
Molar Refractivity: 24.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.06
ACD/KOC (pH 5.5): 407.17
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.06
ACD/KOC (pH 7.4): 407.17
Polar Surface Area: 0 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 74.1±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) = 2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 48.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -98.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 324 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 304.1
 log Kow used: 2.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 157.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.51E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.550E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.47 (KowWin est)
 Log Kaw used: 0.487 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.983
 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) : 0.5800
 Biowin6 (MITI Non-Linear Model): 0.7287
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4149
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6746
 BioHC Half-Life (days) : 4.7272

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.29E+004 Pa (322 mm Hg)
 Log Koa (Koawin est ): 1.983
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.99E-011 
 Octanol/air (Koa) model: 2.36E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.52E-009 
 Mackay model : 5.59E-009 
 Octanol/air (Koa) model: 1.89E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.4152 E-12 cm3/molecule-sec
 Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.859 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): 4.06E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 82.53
 Log Koc: 1.917 

 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 = 1.205 (BCF = 16.05)
 log Kow used: 2.47 (estimated)

 Volatilization from Water:
 Henry LC: 0.0751 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8486 hours (50.92 min)
 Half-Life from Model Lake : 78.46 hours (3.269 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.69 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.00 percent
 Total to Air: 95.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.96 6.82 1000 
 Water 83.9 360 1000 
 Soil 5.59 720 1000 
 Sediment 0.557 3.24e+003 0 
 Persistence Time: 73.4 hr




 

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