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2-(Chloromethyl)-3-(4-fluorophenyl)-4(3H)-quinazolinone
C1=CC=C2C(=C1)C(=O)N(C(=N2)CCl)C3=CC=C(C=C3)F
InChI=1S/C15H10ClFN2O/c16-9-14-18-13-4-2-1-3-12(13)15(20)19(14)11-7-5-10(17)6-8-11/h1-8H,9H2
HFDRJEOQPOFSGG-UHFFFAOYSA-N
CSID:5475267, http://www.chemspider.com/Chemical-Structure.5475267.html (accessed 17:43, Apr 27, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.36 (Adapted Stein & Brown method) Melting Pt (deg C): 180.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-008 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 3.44 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.766E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -7.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1011 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9268 (months ) Biowin4 (Primary Survey Model) : 3.5495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1135 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4839 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): 0.000189 Pa (1.42E-006 mm Hg) Log Koa (Koawin est ): 11.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0158 Octanol/air (Koa) model: 0.101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.364 Mackay model : 0.559 Octanol/air (Koa) model: 0.89 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7465 E-12 cm3/molecule-sec Half-Life = 1.861 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.462 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4801 Log Koc: 3.681 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 = 2.562 (BCF = 364.9) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.03E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.658E+005 hours (4.024E+004 days) Half-Life from Model Lake : 1.054E+007 hours (4.39E+005 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.00811 44.7 1000 Water 8.21 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 4.39 1.3e+004 0 Persistence Time: 2.97e+003 hr
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