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N-(6,7-Dimethoxy-4-oxo-2-thioxo-1,4-dihydro-3(2H)-quinazolinyl)-2-thiophenecarboxamide
COc1cc2c(cc1OC)[nH]c(=S)n(c2=O)NC(=O)c3cccs3
InChI=1S/C15H13N3O4S2/c1-21-10-6-8-9(7-11(10)22-2)16-15(23)18(14(8)20)17-13(19)12-4-3-5-24-12/h3-7H,1-2H3,(H,16,23)(H,17,19)
UZYRSEJWSLQAIW-UHFFFAOYSA-N
CSID:1425311, http://www.chemspider.com/Chemical-Structure.1425311.html (accessed 06:43, May 8, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.19 (Adapted Stein & Brown method) Melting Pt (deg C): 276.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-014 (Modified Grain method) Subcooled liquid VP: 8.29E-012 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): 102.1 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.604E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -13.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0485 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2256 (months ) Biowin4 (Primary Survey Model) : 3.6831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1830 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0121 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): 1.11E-009 Pa (8.29E-012 mm Hg) Log Koa (Koawin est ): 15.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 286 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 = 222.1592 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 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 : 15.81 Log Koc: 1.199 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 = 0.834 (BCF = 6.828) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 2.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.445E+011 hours (2.269E+010 days) Half-Life from Model Lake : 5.939E+012 hours (2.475E+011 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.00291 1.16 1000 Water 23.8 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 0.0927 1.3e+004 0 Persistence Time: 1.81e+003 hr
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