Try beta.chemspider
2-[4-(Benzyloxy)-3-chloro-5-ethoxyphenyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CCOc1cc(cc(c1OCc2ccccc2)Cl)c3[nH]c(=O)c4c5c(sc4n3)CCCC5
InChI=1S/C25H23ClN2O3S/c1-2-30-19-13-16(12-18(26)22(19)31-14-15-8-4-3-5-9-15)23-27-24(29)21-17-10-6-7-11-20(17)32-25(21)28-23/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3,(H,27,28,29)
DHHPXGHCCRBKEG-UHFFFAOYSA-N
CSID:1707555, http://www.chemspider.com/Chemical-Structure.1707555.html (accessed 21:02, Jul 7, 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) = 7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.32 (Adapted Stein & Brown method) Melting Pt (deg C): 311.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-017 (Modified Grain method) Subcooled liquid VP: 7.8E-014 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): 0.0004157 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0015396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.962E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.55 (KowWin est) Log Kaw used: -12.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0542 Biowin2 (Non-Linear Model) : 0.9890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6625 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2362 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1742 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7724 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): 1.04E-011 Pa (7.8E-014 mm Hg) Log Koa (Koawin est ): 20.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+005 Octanol/air (Koa) model: 5.06E+007 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 = 72.7239 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.765 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 : 2.121E+006 Log Koc: 6.327 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 = 4.058 (BCF = 1.143e+004) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 4.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.005E+011 hours (1.252E+010 days) Half-Life from Model Lake : 3.278E+012 hours (1.366E+011 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0114 3.53 1000 Water 0.735 4.32e+003 1000 Soil 42.9 8.64e+003 1000 Sediment 56.4 3.89e+004 0 Persistence Time: 1.14e+004 hr
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