Try beta.chemspider
Ethyl [(5-{[(4-oxo-1,4-dihydro-2-quinazolinyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
CCOC(=O)CSc1nnc(n1c2ccccc2)CSc3[nH]c4ccccc4c(=O)n3
InChI=1S/C21H19N5O3S2/c1-2-29-18(27)13-31-21-25-24-17(26(21)14-8-4-3-5-9-14)12-30-20-22-16-11-7-6-10-15(16)19(28)23-20/h3-11H,2,12-13H2,1H3,(H,22,23,28)
CDDOBVUGRTWGSZ-UHFFFAOYSA-N
CSID:1607644, http://www.chemspider.com/Chemical-Structure.1607644.html (accessed 19:05, May 15, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.45 (Adapted Stein & Brown method) Melting Pt (deg C): 312.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-017 (Modified Grain method) Subcooled liquid VP: 6.84E-014 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): 1.398 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.712E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -20.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6001 Biowin2 (Non-Linear Model) : 0.6318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2242 (months ) Biowin4 (Primary Survey Model) : 3.3189 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3336 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0545 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): 9.12E-012 Pa (6.84E-014 mm Hg) Log Koa (Koawin est ): 24.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E+005 Octanol/air (Koa) model: 6.65E+011 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 = 55.2792 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.322 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 : 2.951E+006 Log Koc: 6.470 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.010 (BCF = 102.3) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.99E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.17E+019 hours (1.738E+018 days) Half-Life from Model Lake : 4.549E+020 hours (1.896E+019 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 4.61e-009 4.64 1000 Water 9.16 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.83e+003 hr
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