Propiolactone C3H4O2 structure – Flashcards
Flashcard maker : Amari Finch
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Drug Status:
- Compound Source:
- Retention Index (Kovats):
| Molecular Formula | C3H4O2 |
| Average mass | 72.063 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 162.0±0.0 °C at 760 mmHg |
| Flash Point | 35.0±16.1 °C |
| Molar Refractivity | 15.6±0.3 cm3 |
| Polarizability | 6.2±0.5 10-24cm3 |
| Surface Tension | 38.7±3.0 dyne/cm |
| Molar Volume | 58.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 162.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 2.2±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.9±3.0 kJ/mol |
| Flash Point: | 35.0±16.1 °C |
| Index of Refraction: | 1.445 |
| Molar Refractivity: | 15.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.33 |
| ACD/LogD (pH 5.5): | -0.73 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 9.56 |
| ACD/LogD (pH 7.4): | -0.73 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 9.56 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 6.2±0.5 10-24cm3 |
| Surface Tension: | 38.7±3.0 dyne/cm |
| Molar Volume: | 58.5±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) = -0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.54 (Adapted Stein & Brown method) Melting Pt (deg C): -52.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods) MP (exp database): -33.4 deg C BP (exp database): 162 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.453e+005 log Kow used: -0.80 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3.7e+005 mg/L (25 deg C) Exper. Ref: DEAN,JA (1985) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0496e+005 mg/L Wat Sol (Exper. database match) = 370000.00 Exper. Ref: DEAN,JA (1985) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.73E-005 atm-m3/mole Group Method: 1.28E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.365E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.80 (KowWin est) Log Kaw used: -2.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8874 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1801 (weeks ) Biowin4 (Primary Survey Model) : 3.9727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8809 Biowin6 (MITI Non-Linear Model): 0.9666 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7679 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): 277 Pa (2.08 mm Hg) Log Koa (Koawin est ): 1.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-008 Octanol/air (Koa) model: 1.23E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.91E-007 Mackay model : 8.65E-007 Octanol/air (Koa) model: 9.84E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6144 E-12 cm3/molecule-sec Half-Life = 17.409 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.28E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.868 Log Koc: 0.588 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: -0.80 (estimated) Volatilization from Water: Henry LC: 1.28E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 39.69 hours (1.654 days) Half-Life from Model Lake : 504.2 hours (21.01 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.74 percent Total to Air: 0.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.38 418 1000 Water 45 360 1000 Soil 45.5 720 1000 Sediment 0.0825 3.24e+003 0 Persistence Time: 351 hr
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