Try beta.chemspider
2-{[3-(4-Methoxyphenyl)-4-oxo-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
COc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCC(=O)NCC(F)(F)F)CCCCC4
InChI=1S/C22H22F3N3O3S2/c1-31-14-9-7-13(8-10-14)28-20(30)18-15-5-3-2-4-6-16(15)33-19(18)27-21(28)32-11-17(29)26-12-22(23,24)25/h7-10H,2-6,11-12H2,1H3,(H,26,29)
XMUPNLOHNVZXIW-UHFFFAOYSA-N
CSID:3211538, http://www.chemspider.com/Chemical-Structure.3211538.html (accessed 07:55, Jun 17, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.92 (Adapted Stein & Brown method) Melting Pt (deg C): 284.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.76E-015 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 0.01756 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.402E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -12.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6518 Biowin2 (Non-Linear Model) : 0.2807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2704 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2064 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1876 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1346 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): 3.76E-010 Pa (2.82E-012 mm Hg) Log Koa (Koawin est ): 18.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E+003 Octanol/air (Koa) model: 3.52E+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 = 42.6072 E-12 cm3/molecule-sec Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.012 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 : 2.117E+005 Log Koc: 5.326 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 = 3.471 (BCF = 2958) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 4.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.915E+011 hours (1.215E+010 days) Half-Life from Model Lake : 3.18E+012 hours (1.325E+011 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 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 0.00325 6.02 1000 Water 2.2 4.32e+003 1000 Soil 71.9 8.64e+003 1000 Sediment 25.9 3.89e+004 0 Persistence Time: 1.03e+004 hr
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