Methyl 2-({[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)benzoate
COC(=O)c1ccccc1NC(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCC4
InChI=1S/C19H17N3O4S2/c1-26-18(25)10-5-2-3-7-12(10)20-14(23)9-27-19-21-16(24)15-11-6-4-8-13(11)28-17(15)22-19/h2-3,5,7H,4,6,8-9H2,1H3,(H,20,23)(H,21,22,24)
NXAUCKNESREQPM-UHFFFAOYSA-N
CSID:1602322, http://www.chemspider.com/Chemical-Structure.1602322.html (accessed 12:46, Apr 18, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.98 (Adapted Stein & Brown method) Melting Pt (deg C): 324.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-018 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.7074 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.475E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -16.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2536 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1631 (months ) Biowin4 (Primary Survey Model) : 3.7511 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0641 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9267 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): 1.87E-012 Pa (1.4E-014 mm Hg) Log Koa (Koawin est ): 20.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+006 Octanol/air (Koa) model: 6.58E+007 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 = 35.8014 E-12 cm3/molecule-sec Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.585 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 : 4109 Log Koc: 3.614 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.492 (BCF = 310.4) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.251E+014 hours (3.855E+013 days) Half-Life from Model Lake : 1.009E+016 hours (4.205E+014 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.000995 7.17 1000 Water 8.32 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 3.59 1.3e+004 0 Persistence Time: 2.95e+003 hr
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