3-[(6,7-Dimethoxy-4-quinazolinyl)amino]phenol
COc1cc2c(cc1OC)ncnc2Nc3cccc(c3)O
InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
BNDYIYYKEIXHNK-UHFFFAOYSA-N
CSID:5485, http://www.chemspider.com/Chemical-Structure.5485.html (accessed 02:18, Oct 3, 2023)
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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.26 (Adapted Stein & Brown method) Melting Pt (deg C): 192.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.74E-010 (Modified Grain method) Subcooled liquid VP: 5.53E-008 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): 156.3 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.83472 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.438E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -15.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7519 Biowin2 (Non-Linear Model) : 0.9076 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3473 (weeks-months) Biowin4 (Primary Survey Model) : 3.5043 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1830 Biowin6 (MITI Non-Linear Model): 0.0366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1679 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): 7.37E-006 Pa (5.53E-008 mm Hg) Log Koa (Koawin est ): 17.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.407 Octanol/air (Koa) model: 5.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.936 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 401.7992 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.167 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1942 Log Koc: 3.288 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 = 1.023 (BCF = 10.54) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.02E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.998E+013 hours (2.082E+012 days) Half-Life from Model Lake : 5.452E+014 hours (2.272E+013 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 3.85e-009 0.639 1000 Water 19.1 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 1.54e+003 hr
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