Try beta.chemspider
3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone
c1cc2c(cc1F)c(=O)n(c(n2)n3cncn3)c4ccc(cc4Cl)Cl
InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
IJJVMEJXYNJXOJ-UHFFFAOYSA-N
CSID:77933, http://www.chemspider.com/Chemical-Structure.77933.html (accessed 07:35, Apr 29, 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) = 3.73 Log Kow (Exper. database match) = 3.24 Exper. Ref: Tomlin,C (1997) pH5.6 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.80 (Adapted Stein & Brown method) Melting Pt (deg C): 218.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-010 (Modified Grain method) MP (exp database): 192 deg C VP (exp database): 4.80E-11 mm Hg at 20 deg C Subcooled liquid VP: 2.15E-009 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.343 log Kow used: 3.24 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997); pH 6.6 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.37 mg/L Wat Sol (Exper. database match) = 1.00 Exper. Ref: TOMLIN,C (1997); pH 6.6 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-013 atm-m3/mole Group Method: Incomplete Exper Database: 2.06E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.645E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (exp database) Log Kaw used: -9.075 (exp database) Log Koa (KOAWIN v1.10 estimate): 12.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3962 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4935 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1932 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1849 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2998 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): 2.87E-007 Pa (2.15E-009 mm Hg) Log Koa (Koawin est ): 12.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.5 Octanol/air (Koa) model: 0.507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2878 E-12 cm3/molecule-sec Half-Life = 4.675 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 56.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.414E+004 Log Koc: 4.925 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 = 1.795 (BCF = 62.34) log Kow used: 3.24 (expkow database) Volatilization from Water: Henry LC: 2.06E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.512E+007 hours (2.297E+006 days) Half-Life from Model Lake : 6.014E+008 hours (2.506E+007 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.00181 112 1000 Water 5.62 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 0.298 3.89e+004 0 Persistence Time: 7.09e+003 hr
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