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2-{[3-(3-Methoxypropyl)-4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
COCCCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc4ccccc4C(F)(F)F)CCC3
InChI=1S/C22H22F3N3O3S2/c1-31-11-5-10-28-20(30)18-13-6-4-9-16(13)33-19(18)27-21(28)32-12-17(29)26-15-8-3-2-7-14(15)22(23,24)25/h2-3,7-8H,4-6,9-12H2,1H3,(H,26,29)
SEOOUHKNMCAAIC-UHFFFAOYSA-N
CSID:2421322, http://www.chemspider.com/Chemical-Structure.2421322.html (accessed 18:24, May 1, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.80 (Adapted Stein & Brown method) Melting Pt (deg C): 283.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-015 (Modified Grain method) Subcooled liquid VP: 3.21E-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): 0.2528 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.142E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -14.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.551 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1725 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3199 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1195 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3219 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2778 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): 4.28E-010 Pa (3.21E-012 mm Hg) Log Koa (Koawin est ): 18.551 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E+003 Octanol/air (Koa) model: 8.73E+005 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 = 45.1588 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.842 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 : 5.234E+004 Log Koc: 4.719 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 = 2.427 (BCF = 267.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 7.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.655E+013 hours (6.897E+011 days) Half-Life from Model Lake : 1.806E+014 hours (7.524E+012 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 7.45e-005 5.69 1000 Water 3.99 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.01 3.89e+004 0 Persistence Time: 8.16e+003 hr
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