Try beta.chemspider
6,8-Dichloro-3-(2-fluorophenyl)-2-methyl-4(3H)-quinazolinone
Cc1nc2c(cc(cc2Cl)Cl)c(=O)n1c3ccccc3F
InChI=1S/C15H9Cl2FN2O/c1-8-19-14-10(6-9(16)7-11(14)17)15(21)20(8)13-5-3-2-4-12(13)18/h2-7H,1H3
MAMRGMODZZGBOY-UHFFFAOYSA-N
CSID:665189, http://www.chemspider.com/Chemical-Structure.665189.html (accessed 03:08, Apr 30, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.67 (Adapted Stein & Brown method) Melting Pt (deg C): 179.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-008 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 1.3 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.256E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -7.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2289 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6775 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0574 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3694 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): 0.000208 Pa (1.56E-006 mm Hg) Log Koa (Koawin est ): 11.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0144 Octanol/air (Koa) model: 0.0973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.343 Mackay model : 0.536 Octanol/air (Koa) model: 0.886 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6239 E-12 cm3/molecule-sec Half-Life = 0.402 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.821 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.140855 E-17 cm3/molecule-sec Half-Life = 8.136 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.009E+004 Log Koc: 4.004 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 = 2.761 (BCF = 577.2) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 1.95E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.397E+005 hours (2.249E+004 days) Half-Life from Model Lake : 5.888E+006 hours (2.453E+005 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.00483 9.19 1000 Water 3.7 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 5.64 3.89e+004 0 Persistence Time: 8.2e+003 hr
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