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4-(Allylsulfanyl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
Cc1ccc(cc1)c2csc3c2c(ncn3)SCC=C
InChI=1S/C16H14N2S2/c1-3-8-19-15-14-13(9-20-16(14)18-10-17-15)12-6-4-11(2)5-7-12/h3-7,9-10H,1,8H2,2H3
ZBSATRKHKGINSA-UHFFFAOYSA-N
CSID:1312715, http://www.chemspider.com/Chemical-Structure.1312715.html (accessed 16:30, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.03 (Adapted Stein & Brown method) Melting Pt (deg C): 189.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.72E-009 (Modified Grain method) Subcooled liquid VP: 4.63E-007 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): 0.5022 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.818E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -6.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6601 Biowin2 (Non-Linear Model) : 0.3426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4648 (weeks-months) Biowin4 (Primary Survey Model) : 3.3487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0169 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3028 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): 6.17E-005 Pa (4.63E-007 mm Hg) Log Koa (Koawin est ): 11.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0486 Octanol/air (Koa) model: 0.0435 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 0.777 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.3766 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.329E+004 Log Koc: 4.865 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 = 3.265 (BCF = 1840) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.95E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.187E+004 hours (2161 days) Half-Life from Model Lake : 5.66E+005 hours (2.358E+004 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.0529 2.22 1000 Water 9.73 900 1000 Soil 59.5 1.8e+003 1000 Sediment 30.7 8.1e+003 0 Persistence Time: 1.66e+003 hr
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