3-(3-Methylbutyl)-2-thioxo-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CC(C)CCn1c(=O)c2c(ccs2)[nH]c1=S
InChI=1S/C11H14N2OS2/c1-7(2)3-5-13-10(14)9-8(4-6-16-9)12-11(13)15/h4,6-7H,3,5H2,1-2H3,(H,12,15)
SLRCMANOLOGLLP-UHFFFAOYSA-N
CSID:3358667, http://www.chemspider.com/Chemical-Structure.3358667.html (accessed 02:56, Apr 18, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.97 (Adapted Stein & Brown method) Melting Pt (deg C): 186.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-008 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 562.6 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.912E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -8.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0467 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5286 (weeks-months) Biowin4 (Primary Survey Model) : 3.8916 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2700 Biowin6 (MITI Non-Linear Model): 0.1006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7197 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): 8.73E-005 Pa (6.55E-007 mm Hg) Log Koa (Koawin est ): 10.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 0.00316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.202 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.1190 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 192.1 Log Koc: 2.284 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 = 0.742 (BCF = 5.522) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.623E+006 hours (2.759E+005 days) Half-Life from Model Lake : 7.225E+007 hours (3.01E+006 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 0.00367 1.61 1000 Water 25.8 900 1000 Soil 74.1 1.8e+003 1000 Sediment 0.0864 8.1e+003 0 Persistence Time: 1.32e+003 hr
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