Try beta.chemspider
2-(2-Thienyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
c1cc(sc1)c2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChI=1S/C14H12N2OS2/c17-13-11-8-4-1-2-5-9(8)19-14(11)16-12(15-13)10-6-3-7-18-10/h3,6-7H,1-2,4-5H2,(H,15,16,17)
WZYBDMHWVZTVKK-UHFFFAOYSA-N
CSID:705506, http://www.chemspider.com/Chemical-Structure.705506.html (accessed 20:09, Apr 24, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.28 (Adapted Stein & Brown method) Melting Pt (deg C): 238.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-012 (Modified Grain method) Subcooled liquid VP: 1E-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): 0.9735 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.457 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.910E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -9.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9297 Biowin2 (Non-Linear Model) : 0.9404 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3580 (weeks-months) Biowin4 (Primary Survey Model) : 3.5000 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0665 Biowin6 (MITI Non-Linear Model): 0.0130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5017 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (Koawin est ): 14.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 55.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.1755 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.664 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.813E+004 Log Koc: 4.258 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 = 3.058 (BCF = 1143) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 8.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207E+008 hours (5.028E+006 days) Half-Life from Model Lake : 1.316E+009 hours (5.485E+007 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.0471 5.33 1000 Water 9.77 900 1000 Soil 73 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 1.86e+003 hr
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