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4-(4-Fluorophenyl)-1-isopropyl-7-methyl-2(1H)-quinazolinone
Cc1ccc2c(c1)n(c(=O)nc2c3ccc(cc3)F)C(C)C
InChI=1S/C18H17FN2O/c1-11(2)21-16-10-12(3)4-9-15(16)17(20-18(21)22)13-5-7-14(19)8-6-13/h4-11H,1-3H3
ZWOUXWWGKJBAHQ-UHFFFAOYSA-N
CSID:35289, http://www.chemspider.com/Chemical-Structure.35289.html (accessed 23:01, Jun 15, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.24 (Adapted Stein & Brown method) Melting Pt (deg C): 157.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-007 (Modified Grain method) Subcooled liquid VP: 5.54E-006 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): 22.91 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.97455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.170E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -5.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1489 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0625 (months ) Biowin4 (Primary Survey Model) : 3.3651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1030 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5287 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): 0.000739 Pa (5.54E-006 mm Hg) Log Koa (Koawin est ): 8.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00406 Octanol/air (Koa) model: 5.62E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.128 Mackay model : 0.245 Octanol/air (Koa) model: 0.00448 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2412 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.555 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.945E+005 Log Koc: 5.289 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 = 1.780 (BCF = 60.23) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 1.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5696 hours (237.3 days) Half-Life from Model Lake : 6.228E+004 hours (2595 days) Removal In Wastewater Treatment: Total removal: 8.07 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.124 5.11 1000 Water 14.5 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.617 1.3e+004 0 Persistence Time: 1.67e+003 hr
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