4-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}thieno[2,3-d]pyrimidine
n2c1sccc1c(nc2)Sc3nnc(o3)c4occc4
InChI=1S/C12H6N4O2S2/c1-2-8(17-4-1)9-15-16-12(18-9)20-11-7-3-5-19-10(7)13-6-14-11/h1-6H
CZBQRQGEKNSOBK-UHFFFAOYSA-N
CSID:7621102, http://www.chemspider.com/Chemical-Structure.7621102.html (accessed 15:11, Sep 27, 2023)
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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.56 (Adapted Stein & Brown method) Melting Pt (deg C): 206.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.2E-010 (Modified Grain method) Subcooled liquid VP: 5.99E-008 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): 909.4 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4240.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.150E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -10.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6036 Biowin2 (Non-Linear Model) : 0.2168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5311 (weeks-months) Biowin4 (Primary Survey Model) : 3.4116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1380 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 7.99E-006 Pa (5.99E-008 mm Hg) Log Koa (Koawin est ): 11.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.376 Octanol/air (Koa) model: 0.0857 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 0.873 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.7693 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.760 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9055 Log Koc: 3.957 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 = 0.307 (BCF = 2.027) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 1.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.119E+008 hours (2.966E+007 days) Half-Life from Model Lake : 7.766E+009 hours (3.236E+008 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000364 0.959 1000 Water 36.4 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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