Try beta.chemspider
2-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-3-(4-fluorophenyl)-2,3-dihydro-4(1H)-quinazolinone
CC(Cc1ccc2c(c1)OCO2)C3Nc4ccccc4C(=O)N3c5ccc(cc5)F
InChI=1S/C24H21FN2O3/c1-15(12-16-6-11-21-22(13-16)30-14-29-21)23-26-20-5-3-2-4-19(20)24(28)27(23)18-9-7-17(25)8-10-18/h2-11,13,15,23,26H,12,14H2,1H3
ALLBFZSPIIVWLU-UHFFFAOYSA-N
CSID:2733510, http://www.chemspider.com/Chemical-Structure.2733510.html (accessed 16:14, May 19, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.04 (Adapted Stein & Brown method) Melting Pt (deg C): 235.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-012 (Modified Grain method) Subcooled liquid VP: 1.45E-009 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): 1.75 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.38E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -8.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9733 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6920 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3862 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8081 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): 1.93E-007 Pa (1.45E-009 mm Hg) Log Koa (Koawin est ): 12.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.5 Octanol/air (Koa) model: 0.422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 412.0901 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.688 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2594 Log Koc: 3.414 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 = 2.199 (BCF = 158.2) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 8.38E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.405E+007 hours (5.854E+005 days) Half-Life from Model Lake : 1.533E+008 hours (6.387E+006 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.00524 0.511 1000 Water 6.76 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 1.56 3.89e+004 0 Persistence Time: 4.46e+003 hr
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