Try beta.chemspider
2-(Benzylsulfanyl)[1]benzothieno[3,2-d]pyrimidin-4(1H)-one
c1ccc(cc1)CSc2[nH]c3c4ccccc4sc3c(=O)n2
InChI=1S/C17H12N2OS2/c20-16-15-14(12-8-4-5-9-13(12)22-15)18-17(19-16)21-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19,20)
IOADGBPTDRSNRW-UHFFFAOYSA-N
CSID:1214615, http://www.chemspider.com/Chemical-Structure.1214615.html (accessed 07:04, May 5, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.46 (Adapted Stein & Brown method) Melting Pt (deg C): 255.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-013 (Modified Grain method) Subcooled liquid VP: 1.16E-010 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): 1.762 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.528E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4874 Biowin2 (Non-Linear Model) : 0.1537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3693 (weeks-months) Biowin4 (Primary Survey Model) : 3.2762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3924 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0898 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): 1.55E-008 Pa (1.16E-010 mm Hg) Log Koa (Koawin est ): 16.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 194 Octanol/air (Koa) model: 7.69E+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 = 125.1626 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 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 : 1.766E+006 Log Koc: 6.247 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 = 2.636 (BCF = 432.1) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.315E+010 hours (2.631E+009 days) Half-Life from Model Lake : 6.889E+011 hours (2.87E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.00153 2.05 1000 Water 10.5 900 1000 Soil 84.2 1.8e+003 1000 Sediment 5.34 8.1e+003 0 Persistence Time: 1.92e+003 hr
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