Try beta.chemspider
2-[3-(1H-Benzotriazol-1-ylmethyl)-4-methoxyphenyl]-3-(4-fluorophenyl)-2,3-dihydro-4(1H)-quinazolinone
COc1ccc(cc1Cn2c3ccccc3nn2)C4Nc5ccccc5C(=O)N4c6ccc(cc6)F
InChI=1S/C28H22FN5O2/c1-36-26-15-10-18(16-19(26)17-33-25-9-5-4-8-24(25)31-32-33)27-30-23-7-3-2-6-22(23)28(35)34(27)21-13-11-20(29)12-14-21/h2-16,27,30H,17H2,1H3
OXKOYCCOKLIASY-UHFFFAOYSA-N
CSID:3063810, http://www.chemspider.com/Chemical-Structure.3063810.html (accessed 07:00, May 16, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.11 (Adapted Stein & Brown method) Melting Pt (deg C): 292.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-016 (Modified Grain method) Subcooled liquid VP: 9.27E-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): 0.1976 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.094E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -13.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1824 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4853 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3435 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4746 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3169 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): 1.24E-010 Pa (9.27E-013 mm Hg) Log Koa (Koawin est ): 17.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+004 Octanol/air (Koa) model: 2.36E+005 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 = 151.3402 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.848 Hrs 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 : 1.327E+007 Log Koc: 7.123 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 = 2.627 (BCF = 423.9) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 5.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.405E+012 hours (1.002E+011 days) Half-Life from Model Lake : 2.624E+013 hours (1.093E+012 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.00161 1.7 1000 Water 3.97 4.32e+003 1000 Soil 92.1 8.64e+003 1000 Sediment 3.88 3.89e+004 0 Persistence Time: 7.8e+003 hr
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