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N-Allyl-2-[(4-methylbenzyl)sulfanyl][1]benzothieno[3,2-d]pyrimidin-4-amine
Cc1ccc(cc1)CSc2nc3c4ccccc4sc3c(n2)NCC=C
InChI=1S/C21H19N3S2/c1-3-12-22-20-19-18(16-6-4-5-7-17(16)26-19)23-21(24-20)25-13-15-10-8-14(2)9-11-15/h3-11H,1,12-13H2,2H3,(H,22,23,24)
GBAYOIGDXKIYBS-UHFFFAOYSA-N
CSID:2947855, http://www.chemspider.com/Chemical-Structure.2947855.html (accessed 16:33, 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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.05 (Adapted Stein & Brown method) Melting Pt (deg C): 225.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-011 (Modified Grain method) Subcooled liquid VP: 5.64E-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): 0.001975 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.014E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -10.603 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3887 Biowin2 (Non-Linear Model) : 0.0246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1551 (months ) Biowin4 (Primary Survey Model) : 3.1262 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4492 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7789 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): 7.52E-007 Pa (5.64E-009 mm Hg) Log Koa (Koawin est ): 16.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.99 Octanol/air (Koa) model: 1.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.2015 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.405E+005 Log Koc: 5.532 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 = 4.006 (BCF = 1.013e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 6.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.865E+009 hours (7.77E+007 days) Half-Life from Model Lake : 2.034E+010 hours (8.477E+008 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.80 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 0.000357 2.48 1000 Water 2.16 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 49.3 1.3e+004 0 Persistence Time: 5.37e+003 hr
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