Try beta.chemspider
5-(3-Methoxyphenyl)thieno[2,3-d]pyrimidin-4(3H)-one
COc1cccc(c1)c2csc3c2c(=O)[nH]cn3
InChI=1S/C13H10N2O2S/c1-17-9-4-2-3-8(5-9)10-6-18-13-11(10)12(16)14-7-15-13/h2-7H,1H3,(H,14,15,16)
QGGLNUGOWVBAJC-UHFFFAOYSA-N
CSID:539661, http://www.chemspider.com/Chemical-Structure.539661.html (accessed 04:49, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.47 (Adapted Stein & Brown method) Melting Pt (deg C): 221.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-011 (Modified Grain method) Subcooled liquid VP: 9.33E-009 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): 1099 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1099.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.304E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -8.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9666 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5160 (weeks-months) Biowin4 (Primary Survey Model) : 3.7576 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3175 Biowin6 (MITI Non-Linear Model): 0.0892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0491 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): 1.24E-006 Pa (9.33E-009 mm Hg) Log Koa (Koawin est ): 10.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41 Octanol/air (Koa) model: 0.00528 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.297 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.7008 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3488 Log Koc: 3.543 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 = 0.460 (BCF = 2.886) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 3.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.557E+007 hours (1.065E+006 days) Half-Life from Model Lake : 2.789E+008 hours (1.162E+007 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0371 1.7 1000 Water 35.2 900 1000 Soil 64.7 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 974 hr
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