Methylenecyclopropane C4H6 structure

C4H6 structure
Molecular Formula C4H6
Average mass 54.090 Da
Density 0.8±0.1 g/cm3
Boiling Point 7.9±7.0 °C at 760 mmHg
Flash Point -73.4±5.8 °C
Molar Refractivity 18.1±0.4 cm3
Polarizability 7.2±0.5 10-24cm3
Surface Tension 19.2±5.0 dyne/cm
Molar Volume 69.7±5.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      426 (estimated with error: 39) NIST Spectra mainlib_161511
      432.5 (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: 6142730; 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):

      432 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6142730; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) 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: 7.9±7.0 °C at 760 mmHg
Vapour Pressure: 1382.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±0.8 kJ/mol
Flash Point: -73.4±5.8 °C
Index of Refraction: 1.431
Molar Refractivity: 18.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.18
ACD/KOC (pH 5.5): 232.26
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.18
ACD/KOC (pH 7.4): 232.26
Polar Surface Area: 0 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 19.2±5.0 dyne/cm
Molar Volume: 69.7±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) = 2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 25.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): -100.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 754 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 621.8
 log Kow used: 2.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 421.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.68E-002 atm-m3/mole
 Group Method: 3.88E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.630E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: 0.436 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.674
 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): 1.01E+005 Pa (754 mm Hg)
 Log Koa (Koawin est ): 1.674
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.98E-011 
 Octanol/air (Koa) model: 1.16E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.08E-009 
 Mackay model : 2.39E-009 
 Octanol/air (Koa) model: 9.27E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.4460 E-12 cm3/molecule-sec
 Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.495 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): 1.73E-009 (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 = 0.927 (BCF = 8.456)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 0.0388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.7616 hours (45.69 min)
 Half-Life from Model Lake : 69.98 hours (2.916 days)

 Removal In Wastewater Treatment:
 Total removal: 93.79 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.66 percent
 Total to Air: 93.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.47 4.1 1000 
 Water 87.6 360 1000 
 Soil 5.57 720 1000 
 Sediment 0.351 3.24e+003 0 
 Persistence Time: 70.4 hr




 

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