N-(3-Bromophenyl)-6,7-dimethoxy-N-methyl-4-quinazolinamine
CN(c1cccc(c1)Br)c2c3cc(c(cc3ncn2)OC)OC CopyCopied
InChI=1S/C17H16BrN3O2/c1-21(12-6-4-5-11(18)7-12)17-13-8-15(22-2)16(23-3)9-14(13)19-10-20-17/h4-10H,1-3H3 CopyCopied
IPWGDOZPSOZFOD-UHFFFAOYSA-N CopyCopied
CSID:4485392, http://www.chemspider.com/Chemical-Structure.4485392.html (accessed 15:45, Jul 29, 2021) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.31 (Adapted Stein & Brown method) Melting Pt (deg C): 190.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.43E-009 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 0.6259 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.205 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.845E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -10.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5176 Biowin2 (Non-Linear Model) : 0.1532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8651 (months ) Biowin4 (Primary Survey Model) : 3.0205 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1299 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7895 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): 5.43E-005 Pa (4.07E-007 mm Hg) Log Koa (Koawin est ): 14.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0553 Octanol/air (Koa) model: 122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.666 Mackay model : 0.816 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.1812 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.089 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2463 Log Koc: 3.391 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 = 2.770 (BCF = 588.4) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 1.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.123E+008 hours (2.968E+007 days) Half-Life from Model Lake : 7.771E+009 hours (3.238E+008 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 2.64e-005 0.87 1000 Water 7.66 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.74 1.3e+004 0 Persistence Time: 3.1e+003 hr
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