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N-[5-(1,3-Benzodioxol-5-ylmethyl)-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl]-8-methoxy-4-methyl-2-quinazolinamine
Cc1c2cccc(c2nc(n1)NC3=NCN(CN3)Cc4ccc5c(c4)OCO5)OC
InChI=1S/C21H22N6O3/c1-13-15-4-3-5-17(28-2)19(15)25-21(24-13)26-20-22-10-27(11-23-20)9-14-6-7-16-18(8-14)30-12-29-16/h3-8H,9-12H2,1-2H3,(H2,22,23,24,25,26)
BWKIMEDYSZJFNG-UHFFFAOYSA-N
CSID:11755409, http://www.chemspider.com/Chemical-Structure.11755409.html (accessed 06:28, Jun 4, 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) = 0.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.19 (Adapted Stein & Brown method) Melting Pt (deg C): 279.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.01E-015 (Modified Grain method) Subcooled liquid VP: 5.76E-012 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): 579.7 log Kow used: 0.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2808.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.312E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.80 (KowWin est) Log Kaw used: -13.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5654 Biowin2 (Non-Linear Model) : 0.6057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6620 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0592 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3738 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): 7.68E-010 Pa (5.76E-012 mm Hg) Log Koa (Koawin est ): 14.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.91E+003 Octanol/air (Koa) model: 32.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.6877 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.473 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.744E+005 Log Koc: 5.438 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 = 0.500 (BCF = 3.162) log Kow used: 0.80 (estimated) Volatilization from Water: Henry LC: 1.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1E+012 hours (4.168E+010 days) Half-Life from Model Lake : 1.091E+013 hours (4.547E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00279 0.749 1000 Water 49.9 4.32e+003 1000 Soil 50 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 1.55e+003 hr
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