Acrylate C3H3O2 structure – Flashcards
Flashcard maker : Ashlynn Thompson
| Molecular Formula | C3H3O2 |
| Average mass | 71.055 Da |
| Density | |
| Boiling Point | 141.0±0.0 °C at 760 mmHg |
| Flash Point | 54.4±0.0 °C |
| Molar Refractivity | |
| Polarizability | |
| Surface Tension | |
| Molar Volume |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | |
| Boiling Point: | 141.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 3.4±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.7±6.0 kJ/mol |
| Flash Point: | 54.4±0.0 °C |
| Index of Refraction: | |
| Molar Refractivity: | |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.28 |
| ACD/LogD (pH 5.5): | -0.86 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 2.13 |
| ACD/LogD (pH 7.4): | -2.64 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | |
| Surface Tension: | |
| Molar Volume: |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.44 Log Kow (Exper. database match) = 0.35 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 143.35 (Adapted Stein & Brown method) Melting Pt (deg C): -10.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02 (Mean VP of Antoine & Grain methods) MP (exp database): 13.5 deg C BP (exp database): 141.2 deg C VP (exp database): 3.97E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.68e+005 log Kow used: 0.35 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53468 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-007 atm-m3/mole Group Method: 1.17E-007 atm-m3/mole Exper Database: 3.70E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.398E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.35 (exp database) Log Kaw used: -4.820 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7859 Biowin2 (Non-Linear Model) : 0.9327 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4045 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1293 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6975 Biowin6 (MITI Non-Linear Model): 0.8410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8023 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): 529 Pa (3.97 mm Hg) Log Koa (Koawin est ): 5.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67E-009 Octanol/air (Koa) model: 3.63E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.05E-007 Mackay model : 4.53E-007 Octanol/air (Koa) model: 2.9E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7250 E-12 cm3/molecule-sec Half-Life = 1.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.29E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.201 Log Koc: 0.079 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: 0.35 (expkow database) Volatilization from Water: Henry LC: 3.7E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1344 hours (56.01 days) Half-Life from Model Lake : 1.473E+004 hours (613.9 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.82 22.6 1000 Water 40.4 208 1000 Soil 56.7 416 1000 Sediment 0.0714 1.87e+003 0 Persistence Time: 260 hr
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