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3-Amino-6-benzyl-2-methylthieno[2,3-d]pyrimidin-4(3H)-one
Cc1nc2c(cc(s2)Cc3ccccc3)c(=O)n1N
InChI=1S/C14H13N3OS/c1-9-16-13-12(14(18)17(9)15)8-11(19-13)7-10-5-3-2-4-6-10/h2-6,8H,7,15H2,1H3
ARXRDXSWOSWXGD-UHFFFAOYSA-N
CSID:2609320, http://www.chemspider.com/Chemical-Structure.2609320.html (accessed 14:46, Apr 26, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.05 (Adapted Stein & Brown method) Melting Pt (deg C): 189.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-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): 189.6 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5416.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.640E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -11.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8011 Biowin2 (Non-Linear Model) : 0.8223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5467 (weeks-months) Biowin4 (Primary Survey Model) : 3.3926 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4740 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2803 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 ): 13.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0486 Octanol/air (Koa) model: 12.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.637 Mackay model : 0.795 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8958 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.024 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.457E+004 Log Koc: 4.163 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 = 1.082 (BCF = 12.08) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 9.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.831E+009 hours (4.096E+008 days) Half-Life from Model Lake : 1.072E+011 hours (4.469E+009 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 2.92e-006 8.05 1000 Water 18.2 900 1000 Soil 81.7 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 1.57e+003 hr
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