Try beta.chemspider
3-[2-[(2-isopropylphenyl)amino]-2-oxo-ethyl]-N-(2-methoxyphenyl)-5-methyl-4-oxo-thieno[5,4-d]pyrimidine-6-carboxamide
Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3C(C)C)sc1C(=O)Nc4ccccc4OC
InChI=1S/C26H26N4O4S/c1-15(2)17-9-5-6-10-18(17)28-21(31)13-30-14-27-25-22(26(30)33)16(3)23(35-25)24(32)29-19-11-7-8-12-20(19)34-4/h5-12,14-15H,13H2,1-4H3,(H,28,31)(H,29,32)
PWHDWOZGPHRNPL-UHFFFAOYSA-N
CSID:1007175, http://www.chemspider.com/Chemical-Structure.1007175.html (accessed 21:56, Jul 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 767.64 (Adapted Stein & Brown method) Melting Pt (deg C): 337.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-019 (Modified Grain method) Subcooled liquid VP: 2.49E-015 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): 50.31 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.92148 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.68E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.994E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -16.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3310 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8195 (months ) Biowin4 (Primary Survey Model) : 3.7648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0527 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7872 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): 3.32E-013 Pa (2.49E-015 mm Hg) Log Koa (Koawin est ): 17.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E+006 Octanol/air (Koa) model: 2.06E+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 = 134.9674 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.951 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 : 1.217E+006 Log Koc: 6.085 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 = 0.394 (BCF = 2.479) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 7.68E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.689E+015 hours (7.036E+013 days) Half-Life from Model Lake : 1.842E+016 hours (7.675E+014 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00691 1.74 1000 Water 36.8 1.44e+003 1000 Soil 63.1 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.38e+003 hr
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