Try beta.chemspider
2,2,3,3,3-Pentafluoro-1-propanol
C(C(C(F)(F)F)(F)F)O
InChI=1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2
PSQZJKGXDGNDFP-UHFFFAOYSA-N
CSID:9488, http://www.chemspider.com/Chemical-Structure.9488.html (accessed 20:42, Apr 26, 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) = 1.24 Log Kow (Exper. database match) = 1.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 52.11 (Adapted Stein & Brown method) Melting Pt (deg C): -82.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 50.3 (Mean VP of Antoine & Grain methods) BP (exp database): 82 deg C VP (exp database): 4.61E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.185e+004 log Kow used: 1.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3948.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-004 atm-m3/mole Group Method: 1.17E-004 atm-m3/mole Exper Database: 2.23E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.545E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (exp database) Log Kaw used: -3.040 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1305 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3025 (weeks-months) Biowin4 (Primary Survey Model) : 3.3329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6308 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6606 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): 6.15E+003 Pa (46.1 mm Hg) Log Koa (Koawin est ): 4.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88E-010 Octanol/air (Koa) model: 4.57E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.76E-008 Mackay model : 3.9E-008 Octanol/air (Koa) model: 3.66E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1988 E-12 cm3/molecule-sec Half-Life = 53.791 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.83E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.5 Log Koc: 1.130 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 = 0.247 (BCF = 1.766) log Kow used: 1.23 (expkow database) Volatilization from Water: Henry LC: 2.23E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 33.41 hours (1.392 days) Half-Life from Model Lake : 467.2 hours (19.47 days) Removal In Wastewater Treatment: Total removal: 3.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 1.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.53 2.76e+003 1000 Water 44.1 900 1000 Soil 48.3 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 575 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.24 Log Kow (Exper. database match) = 1.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 52.11 (Adapted Stein & Brown method) Melting Pt (deg C): -82.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 50.3 (Mean VP of Antoine & Grain methods) BP (exp database): 82 deg C VP (exp database): 4.61E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.185e+004 log Kow used: 1.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3948.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-004 atm-m3/mole Group Method: 1.17E-004 atm-m3/mole Exper Database: 2.23E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.545E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (exp database) Log Kaw used: -3.040 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1305 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3025 (weeks-months) Biowin4 (Primary Survey Model) : 3.3329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6308 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6606 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): 6.15E+003 Pa (46.1 mm Hg) Log Koa (Koawin est ): 4.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88E-010 Octanol/air (Koa) model: 4.57E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.76E-008 Mackay model : 3.9E-008 Octanol/air (Koa) model: 3.66E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1988 E-12 cm3/molecule-sec Half-Life = 53.791 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.83E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.5 Log Koc: 1.130 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 = 0.247 (BCF = 1.766) log Kow used: 1.23 (expkow database) Volatilization from Water: Henry LC: 2.23E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 33.41 hours (1.392 days) Half-Life from Model Lake : 467.2 hours (19.47 days) Removal In Wastewater Treatment: Total removal: 3.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 1.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.53 2.76e+003 1000 Water 44.1 900 1000 Soil 48.3 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 575 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.24 Log Kow (Exper. database match) = 1.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 52.11 (Adapted Stein & Brown method) Melting Pt (deg C): -82.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 50.3 (Mean VP of Antoine & Grain methods) BP (exp database): 82 deg C VP (exp database): 4.61E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.185e+004 log Kow used: 1.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3948.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-004 atm-m3/mole Group Method: 1.17E-004 atm-m3/mole Exper Database: 2.23E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.545E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.23 (exp database) Log Kaw used: -3.040 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.270 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1305 Biowin2 (Non-Linear Model) : 0.0045 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3025 (weeks-months) Biowin4 (Primary Survey Model) : 3.3329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6308 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6606 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): 6.15E+003 Pa (46.1 mm Hg) Log Koa (Koawin est ): 4.270 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.88E-010 Octanol/air (Koa) model: 4.57E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.76E-008 Mackay model : 3.9E-008 Octanol/air (Koa) model: 3.66E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1988 E-12 cm3/molecule-sec Half-Life = 53.791 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.83E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.5 Log Koc: 1.130 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 = 0.247 (BCF = 1.766) log Kow used: 1.23 (expkow database) Volatilization from Water: Henry LC: 2.23E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 33.41 hours (1.392 days) Half-Life from Model Lake : 467.2 hours (19.47 days) Removal In Wastewater Treatment: Total removal: 3.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 1.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.53 2.76e+003 1000 Water 44.1 900 1000 Soil 48.3 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 575 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight