Try beta.chemspider
6-(3,4-Dimethoxyphenyl)-2-[(6-methoxy-4-methyl-2-quinazolinyl)amino]-4(1H)-pyrimidinone
Cc1c2cc(ccc2nc(n1)Nc3[nH]c(=O)cc(n3)c4ccc(c(c4)OC)OC)OC
InChI=1S/C22H21N5O4/c1-12-15-10-14(29-2)6-7-16(15)24-21(23-12)27-22-25-17(11-20(28)26-22)13-5-8-18(30-3)19(9-13)31-4/h5-11H,1-4H3,(H2,23,24,25,26,27,28)
XNXFIVUWJCVOOG-UHFFFAOYSA-N
CSID:12216632, http://www.chemspider.com/Chemical-Structure.12216632.html (accessed 21:08, Apr 25, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 703.93 (Adapted Stein & Brown method) Melting Pt (deg C): 307.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-017 (Modified Grain method) Subcooled liquid VP: 1.31E-013 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): 7.811 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 144.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.267E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -17.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9747 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8339 (months ) Biowin4 (Primary Survey Model) : 3.5025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1171 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7322 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): 1.75E-011 Pa (1.31E-013 mm Hg) Log Koa (Koawin est ): 20.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+005 Octanol/air (Koa) model: 7.4E+007 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 = 110.0209 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 1.94E+005 Log Koc: 5.288 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 = 1.529 (BCF = 33.82) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 6.45E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.859E+016 hours (7.746E+014 days) Half-Life from Model Lake : 2.028E+017 hours (8.45E+015 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 5.4e-006 1.98 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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