Propadienone C3H2O structure – Flashcards
Flashcard maker : Alice Rees
| Molecular Formula | C3H2O |
| Average mass | 54.047 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 29.7±7.0 °C at 760 mmHg |
| Flash Point | -35.0±13.3 °C |
| Molar Refractivity | 15.8±0.3 cm3 |
| Polarizability | 6.3±0.5 10-24cm3 |
| Surface Tension | 1.3±3.0 dyne/cm |
| Molar Volume | 74.2±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 29.7±7.0 °C at 760 mmHg |
| Vapour Pressure: | 637.8±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 27.5±3.0 kJ/mol |
| Flash Point: | -35.0±13.3 °C |
| Index of Refraction: | 1.345 |
| Molar Refractivity: | 15.8±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.25 |
| ACD/LogD (pH 5.5): | 0.55 |
| ACD/BCF (pH 5.5): | 1.54 |
| ACD/KOC (pH 5.5): | 47.31 |
| ACD/LogD (pH 7.4): | 0.55 |
| ACD/BCF (pH 7.4): | 1.54 |
| ACD/KOC (pH 7.4): | 47.31 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 6.3±0.5 10-24cm3 |
| Surface Tension: | 1.3±3.0 dyne/cm |
| Molar Volume: | 74.2±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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): -19.24 (Adapted Stein & Brown method) Melting Pt (deg C): -121.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E+003 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.795e+005 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.011E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7218 Biowin2 (Non-Linear Model) : 0.9039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0797 (weeks ) Biowin4 (Primary Survey Model) : 3.7698 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5637 Biowin6 (MITI Non-Linear Model): 0.7354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6890 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.43E+005 Pa (3.32E+003 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.78E-012 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.45E-010 Mackay model : 5.42E-010 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.0000 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.620 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.040500 E-17 cm3/molecule-sec Half-Life = 28.296 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.93E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.763 Log Koc: 0.441 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 = 0.500 (BCF = 3.162) log Kow used: -0.14 (estimated) Volatilization from Water: Henry LC: 0.000301 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.18 hours Half-Life from Model Lake : 85.42 hours (3.559 days) Removal In Wastewater Treatment: Total removal: 37.39 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.21 percent Total to Air: 36.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.27 0.986 1000 Water 79.1 360 1000 Soil 19.5 720 1000 Sediment 0.146 3.24e+003 0 Persistence Time: 86.8 hr
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