1-Methylcyclopropene C4H6 structure

Flashcard maker : Lily Taylor

C4H6 structure
Molecular Formula C4H6
Average mass 54.090 Da
Density 0.8±0.1 g/cm3
Boiling Point 6.8±7.0 °C at 760 mmHg
Flash Point -72.5±6.6 °C
Molar Refractivity 18.1±0.3 cm3
Polarizability 7.2±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 64.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      431 (estimated with error: 39) NIST Spectra mainlib_334525
      426.5 (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: 3100047; 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: 0.8±0.1 g/cm3
Boiling Point: 6.8±7.0 °C at 760 mmHg
Vapour Pressure: 1435.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.5±0.8 kJ/mol
Flash Point: -72.5±6.6 °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: 1.79
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.25
ACD/KOC (pH 5.5): 209.21
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.25
ACD/KOC (pH 7.4): 209.21
Polar Surface Area: 0 Å2
Polarizability: 7.2±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 64.5±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) = 2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 33.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): -98.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 570 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 725.8
 log Kow used: 2.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 560.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.44E-002 atm-m3/mole
 Group Method: 2.68E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.589E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (KowWin est)
 Log Kaw used: 0.259 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.771
 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) : 0.5775
 Biowin6 (MITI Non-Linear Model): 0.7770
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5630
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4750
 BioHC Half-Life (days) : 2.9855

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.6E+004 Pa (570 mm Hg)
 Log Koa (Koawin est ): 1.771
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.95E-011 
 Octanol/air (Koa) model: 1.45E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.43E-009 
 Mackay model : 3.16E-009 
 Octanol/air (Koa) model: 1.16E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.0547 E-12 cm3/molecule-sec
 Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.474 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.29E-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 = 0.867 (BCF = 7.356)
 log Kow used: 2.03 (estimated)

 Volatilization from Water:
 Henry LC: 0.0444 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.7602 hours (45.61 min)
 Half-Life from Model Lake : 69.96 hours (2.915 days)

 Removal In Wastewater Treatment:
 Total removal: 94.52 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.59 percent
 Total to Air: 93.91 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.936 0.526 1000 
 Water 94 360 1000 
 Soil 4.77 720 1000 
 Sediment 0.343 3.24e+003 0 
 Persistence Time: 65.6 hr


Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member