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N-Methylaniline
CNc1ccccc1
InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
AFBPFSWMIHJQDM-UHFFFAOYSA-N
CSID:7234, http://www.chemspider.com/Chemical-Structure.7234.html (accessed 12:48, Nov 28, 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) = 1.62 Log Kow (Exper. database match) = 1.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 167.21 (Adapted Stein & Brown method) Melting Pt (deg C): -20.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.436 (Mean VP of Antoine & Grain methods) MP (exp database): -57 deg C BP (exp database): 196.2 deg C VP (exp database): 4.53E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4249 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5620 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10318 mg/L Wat Sol (Exper. database match) = 5620.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-006 atm-m3/mole Group Method: Incomplete Exper Database: 8.88E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.447E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -3.440 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5909 Biowin2 (Non-Linear Model) : 0.7989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8494 (weeks ) Biowin4 (Primary Survey Model) : 3.5896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2772 Biowin6 (MITI Non-Linear Model): 0.2361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2197 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): 60.4 Pa (0.453 mm Hg) Log Koa (Koawin est ): 5.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-008 Octanol/air (Koa) model: 3.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-006 Mackay model : 3.97E-006 Octanol/air (Koa) model: 2.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9228 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.01 Log Koc: 1.813 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 8.88E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 69.31 hours (2.888 days) Half-Life from Model Lake : 842.9 hours (35.12 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.762 5.84 1000 Water 36.4 360 1000 Soil 62.8 720 1000 Sediment 0.0952 3.24e+003 0 Persistence Time: 378 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.62 Log Kow (Exper. database match) = 1.66 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 167.21 (Adapted Stein & Brown method) Melting Pt (deg C): -20.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.436 (Mean VP of Antoine & Grain methods) MP (exp database): -57 deg C BP (exp database): 196.2 deg C VP (exp database): 4.53E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4249 log Kow used: 1.66 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5620 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10318 mg/L Wat Sol (Exper. database match) = 5620.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-006 atm-m3/mole Group Method: Incomplete Exper Database: 8.88E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.447E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (exp database) Log Kaw used: -3.440 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5909 Biowin2 (Non-Linear Model) : 0.7989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8494 (weeks ) Biowin4 (Primary Survey Model) : 3.5896 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2772 Biowin6 (MITI Non-Linear Model): 0.2361 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2197 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): 60.4 Pa (0.453 mm Hg) Log Koa (Koawin est ): 5.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E-008 Octanol/air (Koa) model: 3.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-006 Mackay model : 3.97E-006 Octanol/air (Koa) model: 2.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.9228 E-12 cm3/molecule-sec Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.01 Log Koc: 1.813 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 = 0.578 (BCF = 3.786) log Kow used: 1.66 (expkow database) Volatilization from Water: Henry LC: 8.88E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 69.31 hours (2.888 days) Half-Life from Model Lake : 842.9 hours (35.12 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 0.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.762 5.84 1000 Water 36.4 360 1000 Soil 62.8 720 1000 Sediment 0.0952 3.24e+003 0 Persistence Time: 378 hr
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