1-Methylcyclopropene C4H6 structure – Flashcards
Flashcard maker : Noel Macdonald
| 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
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
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