Try beta.chemspider
3-Fluoro-2-oxopropanoic acid
C(C(=O)C(=O)O)F
InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
CXABZTLXNODUTD-UHFFFAOYSA-N
CSID:61263, http://www.chemspider.com/Chemical-Structure.61263.html (accessed 15:32, May 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.79 (Adapted Stein & Brown method) Melting Pt (deg C): 29.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.527 (Modified Grain method) Subcooled liquid VP: 0.572 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5508e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.354E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -6.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7697 Biowin2 (Non-Linear Model) : 0.8953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3294 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0803 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6446 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0488 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): 76.3 Pa (0.572 mm Hg) Log Koa (Koawin est ): 5.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E-008 Octanol/air (Koa) model: 6.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.42E-006 Mackay model : 3.15E-006 Octanol/air (Koa) model: 5.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5858 E-12 cm3/molecule-sec Half-Life = 18.257 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -1.30 (estimated) Volatilization from Water: Henry LC: 4.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+005 hours (5789 days) Half-Life from Model Lake : 1.516E+006 hours (6.315E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.151 438 1000 Water 34.5 208 1000 Soil 65.3 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 385 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.79 (Adapted Stein & Brown method) Melting Pt (deg C): 29.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.527 (Modified Grain method) Subcooled liquid VP: 0.572 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5508e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.354E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -6.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7697 Biowin2 (Non-Linear Model) : 0.8953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3294 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0803 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6446 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0488 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): 76.3 Pa (0.572 mm Hg) Log Koa (Koawin est ): 5.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E-008 Octanol/air (Koa) model: 6.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.42E-006 Mackay model : 3.15E-006 Octanol/air (Koa) model: 5.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5858 E-12 cm3/molecule-sec Half-Life = 18.257 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -1.30 (estimated) Volatilization from Water: Henry LC: 4.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+005 hours (5789 days) Half-Life from Model Lake : 1.516E+006 hours (6.315E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.151 438 1000 Water 34.5 208 1000 Soil 65.3 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 385 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.79 (Adapted Stein & Brown method) Melting Pt (deg C): 29.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.527 (Modified Grain method) Subcooled liquid VP: 0.572 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5508e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.354E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.30 (KowWin est) Log Kaw used: -6.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7697 Biowin2 (Non-Linear Model) : 0.8953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3294 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0803 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6446 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0488 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): 76.3 Pa (0.572 mm Hg) Log Koa (Koawin est ): 5.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E-008 Octanol/air (Koa) model: 6.93E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.42E-006 Mackay model : 3.15E-006 Octanol/air (Koa) model: 5.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5858 E-12 cm3/molecule-sec Half-Life = 18.257 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -1.30 (estimated) Volatilization from Water: Henry LC: 4.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.389E+005 hours (5789 days) Half-Life from Model Lake : 1.516E+006 hours (6.315E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.151 438 1000 Water 34.5 208 1000 Soil 65.3 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 385 hr
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