Try beta.chemspider
9-(2,4-Dichlorophenyl)-6-(2-furyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one
c1cc(oc1)C2CC3=C(C(n4c(ncn4)N3)c5ccc(cc5Cl)Cl)C(=O)C2
InChI=1S/C19H14Cl2N4O2/c20-11-3-4-12(13(21)8-11)18-17-14(24-19-22-9-23-25(18)19)6-10(7-15(17)26)16-2-1-5-27-16/h1-5,8-10,18H,6-7H2,(H,22,23,24)
JZGRSAPJZIHJLT-UHFFFAOYSA-N
CSID:12210054, http://www.chemspider.com/Chemical-Structure.12210054.html (accessed 02:42, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.42 (Adapted Stein & Brown method) Melting Pt (deg C): 223.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-011 (Modified Grain method) Subcooled liquid VP: 6.98E-009 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): 0.3705 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.453E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -9.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0194 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6670 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7390 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4255 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6680 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): 9.31E-007 Pa (6.98E-009 mm Hg) Log Koa (Koawin est ): 14.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22 Octanol/air (Koa) model: 84.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.7564 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.798 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.358E+005 Log Koc: 5.133 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 = 2.825 (BCF = 668.2) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 2.7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.344E+008 hours (1.81E+007 days) Half-Life from Model Lake : 4.739E+009 hours (1.974E+008 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.000727 0.891 1000 Water 3.67 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.76 3.89e+004 0 Persistence Time: 8.15e+003 hr
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