Try beta.chemspider
2-[(3-Allyl-6-ethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CCc1cc2c(s1)nc(n(c2=O)CC=C)SCC(=O)Nc3ccc(cc3)OCC
InChI=1S/C21H23N3O3S2/c1-4-11-24-20(26)17-12-16(5-2)29-19(17)23-21(24)28-13-18(25)22-14-7-9-15(10-8-14)27-6-3/h4,7-10,12H,1,5-6,11,13H2,2-3H3,(H,22,25)
CNLPKSHDQVIARE-UHFFFAOYSA-N
CSID:981921, http://www.chemspider.com/Chemical-Structure.981921.html (accessed 03:32, Jul 4, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.25 (Adapted Stein & Brown method) Melting Pt (deg C): 277.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-014 (Modified Grain method) Subcooled liquid VP: 7.31E-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): 1.516 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.511E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -12.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0953 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0834 (months ) Biowin4 (Primary Survey Model) : 3.7160 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1388 Biowin6 (MITI Non-Linear Model): 0.0118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8526 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): 9.75E-010 Pa (7.31E-012 mm Hg) Log Koa (Koawin est ): 16.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+003 Octanol/air (Koa) model: 2.89E+003 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 = 166.0171 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.773 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.512500 E-17 cm3/molecule-sec Half-Life = 0.456 Days (at 7E11 mol/cm3) Half-Life = 10.947 Hrs 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 : 3.853E+004 Log Koc: 4.586 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 = 2.114 (BCF = 130.1) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 9.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.309E+011 hours (5.454E+009 days) Half-Life from Model Lake : 1.428E+012 hours (5.95E+010 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.00816 1.35 1000 Water 10 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.26 1.3e+004 0 Persistence Time: 2.47e+003 hr
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