Try beta.chemspider
4-Chloro-1,5-dimethyl-N-(4-oxo-2-thioxo-1,4-dihydro-3(2H)-quinazolinyl)-1H-pyrazole-3-carboxamide
Cc1c(c(nn1C)C(=O)Nn2c(=O)c3ccccc3nc2S)Cl
InChI=1S/C14H12ClN5O2S/c1-7-10(15)11(17-19(7)2)12(21)18-20-13(22)8-5-3-4-6-9(8)16-14(20)23/h3-6H,1-2H3,(H,16,23)(H,18,21)
QHYCHYPDWNIUNF-UHFFFAOYSA-N
CSID:12530509, http://www.chemspider.com/Chemical-Structure.12530509.html (accessed 01:38, Jul 5, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.45 (Adapted Stein & Brown method) Melting Pt (deg C): 248.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.85E-010 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): 446.6 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.082E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -13.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4533 Biowin2 (Non-Linear Model) : 0.0324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1447 (months ) Biowin4 (Primary Survey Model) : 3.1092 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6206 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3993 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): 3.8E-008 Pa (2.85E-010 mm Hg) Log Koa (Koawin est ): 14.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 78.9 Octanol/air (Koa) model: 200 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.3909 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.420 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 847.6 Log Koc: 2.928 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 = 0.331 (BCF = 2.142) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 6.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.664E+012 hours (6.934E+010 days) Half-Life from Model Lake : 1.815E+013 hours (7.564E+011 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.35e-005 2.84 1000 Water 37.9 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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