Try beta.chemspider
4-Fluoro-N,N-dimethylaniline
CN(C)c1ccc(cc1)F
InChI=1S/C8H10FN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
YJEHCGOJNJUOII-UHFFFAOYSA-N
CSID:120024, http://www.chemspider.com/Chemical-Structure.120024.html (accessed 10:31, May 11, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.47 (Adapted Stein & Brown method) Melting Pt (deg C): -19.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 797.1 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5554.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.664E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -2.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3340 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2299 (months ) Biowin4 (Primary Survey Model) : 3.3724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2643 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7796 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): 247 Pa (1.85 mm Hg) Log Koa (Koawin est ): 4.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-008 Octanol/air (Koa) model: 1.41E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.39E-007 Mackay model : 9.73E-007 Octanol/air (Koa) model: 1.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3599 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.06E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.8 Log Koc: 2.096 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 = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 0.0001 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.111 hours Half-Life from Model Lake : 187.4 hours (7.808 days) Removal In Wastewater Treatment: Total removal: 7.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 percent Total to Air: 4.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.196 2.02 1000 Water 21.5 1.44e+003 1000 Soil 78.1 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 834 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.47 (Adapted Stein & Brown method) Melting Pt (deg C): -19.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 797.1 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5554.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.664E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -2.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3340 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2299 (months ) Biowin4 (Primary Survey Model) : 3.3724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2643 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7796 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): 247 Pa (1.85 mm Hg) Log Koa (Koawin est ): 4.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-008 Octanol/air (Koa) model: 1.41E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.39E-007 Mackay model : 9.73E-007 Octanol/air (Koa) model: 1.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3599 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.06E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.8 Log Koc: 2.096 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 = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 0.0001 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.111 hours Half-Life from Model Lake : 187.4 hours (7.808 days) Removal In Wastewater Treatment: Total removal: 7.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 percent Total to Air: 4.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.196 2.02 1000 Water 21.5 1.44e+003 1000 Soil 78.1 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 834 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 164.47 (Adapted Stein & Brown method) Melting Pt (deg C): -19.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 797.1 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5554.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.664E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -2.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3340 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2299 (months ) Biowin4 (Primary Survey Model) : 3.3724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2643 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7796 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): 247 Pa (1.85 mm Hg) Log Koa (Koawin est ): 4.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-008 Octanol/air (Koa) model: 1.41E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.39E-007 Mackay model : 9.73E-007 Octanol/air (Koa) model: 1.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.3599 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.008 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.06E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.8 Log Koc: 2.096 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 = 1.126 (BCF = 13.36) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 0.0001 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.111 hours Half-Life from Model Lake : 187.4 hours (7.808 days) Removal In Wastewater Treatment: Total removal: 7.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 percent Total to Air: 4.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.196 2.02 1000 Water 21.5 1.44e+003 1000 Soil 78.1 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 834 hr
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