Try beta.chemspider
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(6-ethyl-4-oxo-thieno[2,3-d]pyrimidin-3-yl)acetamide
CCc1cc2c(s1)ncn(c2=O)CC(=O)NCCc3ccc(c(c3)OC)OC
InChI=1S/C20H23N3O4S/c1-4-14-10-15-19(28-14)22-12-23(20(15)25)11-18(24)21-8-7-13-5-6-16(26-2)17(9-13)27-3/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,21,24)
DPWSOUZEYDGLQF-UHFFFAOYSA-N
CSID:1008904, http://www.chemspider.com/Chemical-Structure.1008904.html (accessed 01:02, Jul 6, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.30 (Adapted Stein & Brown method) Melting Pt (deg C): 262.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-013 (Modified Grain method) Subcooled liquid VP: 4.75E-011 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): 67.84 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 143.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.266E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -10.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2952 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0124 (months ) Biowin4 (Primary Survey Model) : 3.7651 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2985 Biowin6 (MITI Non-Linear Model): 0.0405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5465 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): 6.33E-009 Pa (4.75E-011 mm Hg) Log Koa (Koawin est ): 12.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 474 Octanol/air (Koa) model: 2.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.3666 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 2.136E+004 Log Koc: 4.330 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 = 0.784 (BCF = 6.075) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 2.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.674E+009 hours (1.947E+008 days) Half-Life from Model Lake : 5.099E+010 hours (2.124E+009 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.0291 1.33 1000 Water 28 1.44e+003 1000 Soil 71.9 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 1.35e+003 hr
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