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N-(4-Amino-2-methoxyphenyl)-4-chlorobenzamide
COc1cc(ccc1NC(=O)c2ccc(cc2)Cl)N
InChI=1S/C14H13ClN2O2/c1-19-13-8-11(16)6-7-12(13)17-14(18)9-2-4-10(15)5-3-9/h2-8H,16H2,1H3,(H,17,18)
ACAYKXVXHCSWSH-UHFFFAOYSA-N
CSID:833603, http://www.chemspider.com/Chemical-Structure.833603.html (accessed 06:25, May 16, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.41 (Adapted Stein & Brown method) Melting Pt (deg C): 195.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-009 (Modified Grain method) Subcooled liquid VP: 2.28E-007 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): 365.2 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.659E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -12.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5417 Biowin2 (Non-Linear Model) : 0.5241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1338 (months ) Biowin4 (Primary Survey Model) : 3.4573 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1172 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9814 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): 3.04E-005 Pa (2.28E-007 mm Hg) Log Koa (Koawin est ): 14.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0987 Octanol/air (Koa) model: 27.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.781 Mackay model : 0.888 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 692.1 Log Koc: 2.840 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 = 0.798 (BCF = 6.274) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 1.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.153E+010 hours (2.147E+009 days) Half-Life from Model Lake : 5.622E+011 hours (2.342E+010 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.49e-007 1.28 1000 Water 24.5 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.84e+003 hr
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