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3-Chloro-4-fluoroaniline
c1cc(c(cc1N)Cl)F
InChI=1S/C6H5ClFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
YSEMCVGMNUUNRK-UHFFFAOYSA-N
CSID:9327, http://www.chemspider.com/Chemical-Structure.9327.html (accessed 10:34, May 2, 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) = 1.92 Log Kow (Exper. database match) = 2.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.61 (Adapted Stein & Brown method) Melting Pt (deg C): 29.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0544 (Modified Grain method) MP (exp database): 45.5 deg C BP (exp database): 227.5 deg C Subcooled liquid VP: 0.0837 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): 1381 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5185.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-006 atm-m3/mole Group Method: 5.23E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.545E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -4.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5479 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1290 (months ) Biowin4 (Primary Survey Model) : 3.3775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1696 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1303 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): 11.2 Pa (0.0837 mm Hg) Log Koa (Koawin est ): 6.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-007 Octanol/air (Koa) model: 4.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.71E-006 Mackay model : 2.15E-005 Octanol/air (Koa) model: 3.34E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5599 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 136.3 hours (5.679 days) Half-Life from Model Lake : 1588 hours (66.17 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.467 10 1000 Water 29.3 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.125 1.3e+004 0 Persistence Time: 1.03e+003 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.92 Log Kow (Exper. database match) = 2.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.61 (Adapted Stein & Brown method) Melting Pt (deg C): 29.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0544 (Modified Grain method) MP (exp database): 45.5 deg C BP (exp database): 227.5 deg C Subcooled liquid VP: 0.0837 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): 1381 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5185.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-006 atm-m3/mole Group Method: 5.23E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.545E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -4.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5479 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1290 (months ) Biowin4 (Primary Survey Model) : 3.3775 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1696 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1303 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): 11.2 Pa (0.0837 mm Hg) Log Koa (Koawin est ): 6.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-007 Octanol/air (Koa) model: 4.18E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.71E-006 Mackay model : 2.15E-005 Octanol/air (Koa) model: 3.34E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.5599 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.56E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 119.9 Log Koc: 2.079 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 136.3 hours (5.679 days) Half-Life from Model Lake : 1588 hours (66.17 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 percent Total to Air: 0.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.467 10 1000 Water 29.3 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.125 1.3e+004 0 Persistence Time: 1.03e+003 hr
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