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2-(1,3-Benzodioxol-5-yl)-3-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone
CC(C)c1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccc5c(c4)OCO5
InChI=1S/C24H22N2O3/c1-15(2)16-7-10-18(11-8-16)26-23(17-9-12-21-22(13-17)29-14-28-21)25-20-6-4-3-5-19(20)24(26)27/h3-13,15,23,25H,14H2,1-2H3
PPPWYHXTDUKEEP-UHFFFAOYSA-N
CSID:3200991, http://www.chemspider.com/Chemical-Structure.3200991.html (accessed 09:15, May 2, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.12 (Adapted Stein & Brown method) Melting Pt (deg C): 239.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.62E-012 (Modified Grain method) Subcooled liquid VP: 9.55E-010 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): 0.3555 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0042541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.608E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -10.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8585 Biowin2 (Non-Linear Model) : 0.9670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9649 (months ) Biowin4 (Primary Survey Model) : 3.4729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0133 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0307 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): 1.27E-007 Pa (9.55E-010 mm Hg) Log Koa (Koawin est ): 15.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.6 Octanol/air (Koa) model: 828 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.3935 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.135E+004 Log Koc: 4.617 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 = 2.924 (BCF = 838.6) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.094E+009 hours (1.289E+008 days) Half-Life from Model Lake : 3.375E+010 hours (1.406E+009 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00217 1.46 1000 Water 7.37 1.44e+003 1000 Soil 80.8 2.88e+003 1000 Sediment 11.8 1.3e+004 0 Persistence Time: 3.1e+003 hr
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