Try beta.chemspider
3,3,3-Trifluoro-2-oxopropanoic acid
C(=O)(C(=O)O)C(F)(F)F
InChI=1S/C3HF3O3/c4-3(5,6)1(7)2(8)9/h(H,8,9)
GVDJEHMDNREMFA-UHFFFAOYSA-N
CSID:4350015, http://www.chemspider.com/Chemical-Structure.4350015.html (accessed 09:42, Aug 7, 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) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.10 (Adapted Stein & Brown method) Melting Pt (deg C): 25.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26 (Modified Grain method) Subcooled liquid VP: 1.28 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: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8892e+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 : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.355E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2322 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7369 (weeks-months) Biowin4 (Primary Survey Model) : 3.7540 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0229 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 171 Pa (1.28 mm Hg) Log Koa (Koawin est ): 5.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-008 Octanol/air (Koa) model: 5.16E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-007 Mackay model : 1.41E-006 Octanol/air (Koa) model: 4.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-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: -0.83 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+004 hours (1690 days) Half-Life from Model Lake : 4.427E+005 hours (1.844E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.239 494 1000 Water 46.7 900 1000 Soil 53 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 945 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.10 (Adapted Stein & Brown method) Melting Pt (deg C): 25.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26 (Modified Grain method) Subcooled liquid VP: 1.28 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: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8892e+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 : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.355E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2322 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7369 (weeks-months) Biowin4 (Primary Survey Model) : 3.7540 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0229 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 171 Pa (1.28 mm Hg) Log Koa (Koawin est ): 5.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-008 Octanol/air (Koa) model: 5.16E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-007 Mackay model : 1.41E-006 Octanol/air (Koa) model: 4.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-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: -0.83 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+004 hours (1690 days) Half-Life from Model Lake : 4.427E+005 hours (1.844E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.239 494 1000 Water 46.7 900 1000 Soil 53 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 945 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.10 (Adapted Stein & Brown method) Melting Pt (deg C): 25.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26 (Modified Grain method) Subcooled liquid VP: 1.28 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: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8892e+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 : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.355E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2322 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7369 (weeks-months) Biowin4 (Primary Survey Model) : 3.7540 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0229 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 171 Pa (1.28 mm Hg) Log Koa (Koawin est ): 5.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-008 Octanol/air (Koa) model: 5.16E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-007 Mackay model : 1.41E-006 Octanol/air (Koa) model: 4.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-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: -0.83 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+004 hours (1690 days) Half-Life from Model Lake : 4.427E+005 hours (1.844E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.239 494 1000 Water 46.7 900 1000 Soil 53 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 945 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.10 (Adapted Stein & Brown method) Melting Pt (deg C): 25.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26 (Modified Grain method) Subcooled liquid VP: 1.28 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: -0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8892e+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 : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.355E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.83 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2322 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7369 (weeks-months) Biowin4 (Primary Survey Model) : 3.7540 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5229 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0229 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 171 Pa (1.28 mm Hg) Log Koa (Koawin est ): 5.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-008 Octanol/air (Koa) model: 5.16E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-007 Mackay model : 1.41E-006 Octanol/air (Koa) model: 4.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-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: -0.83 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.057E+004 hours (1690 days) Half-Life from Model Lake : 4.427E+005 hours (1.844E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.239 494 1000 Water 46.7 900 1000 Soil 53 1.8e+003 1000 Sediment 0.0898 8.1e+003 0 Persistence Time: 945 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight