Try beta.chemspider
Methyl 5-{[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-furoate
COC(=O)c1ccc(o1)CSc2nnc(s2)N
InChI=1S/C9H9N3O3S2/c1-14-7(13)6-3-2-5(15-6)4-16-9-12-11-8(10)17-9/h2-3H,4H2,1H3,(H2,10,11)
QBHHPIXXEHGBGO-UHFFFAOYSA-N
CSID:1952384, http://www.chemspider.com/Chemical-Structure.1952384.html (accessed 16:29, May 23, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.26 (Adapted Stein & Brown method) Melting Pt (deg C): 180.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-008 (Modified Grain method) Subcooled liquid VP: 1.51E-006 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): 2793 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.716E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -12.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5588 Biowin2 (Non-Linear Model) : 0.7906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6049 (weeks-months) Biowin4 (Primary Survey Model) : 3.5769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0522 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4524 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): 0.000201 Pa (1.51E-006 mm Hg) Log Koa (Koawin est ): 13.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0149 Octanol/air (Koa) model: 6.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.35 Mackay model : 0.544 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5350 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 84.16 Log Koc: 1.925 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 8.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156E+011 hours (4.818E+009 days) Half-Life from Model Lake : 1.261E+012 hours (5.256E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.86e-007 6.33 1000 Water 41.2 900 1000 Soil 58.7 1.8e+003 1000 Sediment 0.0861 8.1e+003 0 Persistence Time: 1.05e+003 hr
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