Methylenecyclopropane C4H6 structure – Flashcards
Flashcard maker : Charlotte Small
| 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 |
- 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: | 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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