Try beta.chemspider
Phenyl carbonofluoridate
c1ccc(cc1)OC(=O)F
InChI=1S/C7H5FO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H
VRDZDFJZFWYWIQ-UHFFFAOYSA-N
CSID:9990553, http://www.chemspider.com/Chemical-Structure.9990553.html (accessed 07:37, Apr 25, 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) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.43 (Adapted Stein & Brown method) Melting Pt (deg C): -22.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.083e+004 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3928.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -1.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9115 (weeks ) Biowin4 (Primary Survey Model) : 3.6505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3538 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 132 Pa (0.993 mm Hg) Log Koa (Koawin est ): 2.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-008 Octanol/air (Koa) model: 3.24E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.18E-007 Mackay model : 1.81E-006 Octanol/air (Koa) model: 2.59E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0109 E-12 cm3/molecule-sec Half-Life = 5.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.16 Log Koc: 1.969 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 = 0.100 (BCF = 1.26) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 0.00203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.549 hours Half-Life from Model Lake : 116.2 hours (4.84 days) Removal In Wastewater Treatment: Total removal: 45.86 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.11 percent Total to Air: 44.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 38.1 128 1000 Water 50 360 1000 Soil 11.8 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 134 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.43 (Adapted Stein & Brown method) Melting Pt (deg C): -22.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.083e+004 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3928.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -1.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9115 (weeks ) Biowin4 (Primary Survey Model) : 3.6505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3538 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 132 Pa (0.993 mm Hg) Log Koa (Koawin est ): 2.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-008 Octanol/air (Koa) model: 3.24E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.18E-007 Mackay model : 1.81E-006 Octanol/air (Koa) model: 2.59E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0109 E-12 cm3/molecule-sec Half-Life = 5.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.16 Log Koc: 1.969 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 = 0.100 (BCF = 1.26) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 0.00203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.549 hours Half-Life from Model Lake : 116.2 hours (4.84 days) Removal In Wastewater Treatment: Total removal: 45.86 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.11 percent Total to Air: 44.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 38.1 128 1000 Water 50 360 1000 Soil 11.8 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 134 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.43 (Adapted Stein & Brown method) Melting Pt (deg C): -22.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.083e+004 log Kow used: 1.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3928.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.04 (KowWin est) Log Kaw used: -1.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8089 Biowin2 (Non-Linear Model) : 0.9436 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9115 (weeks ) Biowin4 (Primary Survey Model) : 3.6505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3538 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 132 Pa (0.993 mm Hg) Log Koa (Koawin est ): 2.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E-008 Octanol/air (Koa) model: 3.24E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.18E-007 Mackay model : 1.81E-006 Octanol/air (Koa) model: 2.59E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.0109 E-12 cm3/molecule-sec Half-Life = 5.319 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 63.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.32E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.16 Log Koc: 1.969 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 = 0.100 (BCF = 1.26) log Kow used: 1.04 (estimated) Volatilization from Water: Henry LC: 0.00203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.549 hours Half-Life from Model Lake : 116.2 hours (4.84 days) Removal In Wastewater Treatment: Total removal: 45.86 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.11 percent Total to Air: 44.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 38.1 128 1000 Water 50 360 1000 Soil 11.8 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 134 hr
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