4-Bromo-3-methyl-N-(2,4,5-trimethoxybenzyl)aniline
Cc1cc(ccc1Br)NCc2cc(c(cc2OC)OC)OC
InChI=1S/C17H20BrNO3/c1-11-7-13(5-6-14(11)18)19-10-12-8-16(21-3)17(22-4)9-15(12)20-2/h5-9,19H,10H2,1-4H3
BNBISMWQNIVGBE-UHFFFAOYSA-N
CSID:950141, http://www.chemspider.com/Chemical-Structure.950141.html (accessed 18:47, Apr 19, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.21 (Adapted Stein & Brown method) Melting Pt (deg C): 164.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 3.16E-006 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): 1.293 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.323E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -8.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6795 Biowin2 (Non-Linear Model) : 0.8242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8696 (months ) Biowin4 (Primary Survey Model) : 3.2203 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2454 Biowin6 (MITI Non-Linear Model): 0.0492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0027 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): 0.000421 Pa (3.16E-006 mm Hg) Log Koa (Koawin est ): 13.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00712 Octanol/air (Koa) model: 3.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.205 Mackay model : 0.363 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.3110 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.157E+004 Log Koc: 4.063 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 = 2.530 (BCF = 338.5) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 3.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.65E+007 hours (1.521E+006 days) Half-Life from Model Lake : 3.982E+008 hours (1.659E+007 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.000185 1.21 1000 Water 8.26 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 3.92 1.3e+004 0 Persistence Time: 2.96e+003 hr
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