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2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyano-1-benzofuran-3-yl)acetamide
c1ccc2c(c1)c(c(o2)C#N)NC(=O)CSc3nnc(s3)N
InChI=1S/C13H9N5O2S2/c14-5-9-11(7-3-1-2-4-8(7)20-9)16-10(19)6-21-13-18-17-12(15)22-13/h1-4H,6H2,(H2,15,17)(H,16,19)
ONVZPYKRUBNELP-UHFFFAOYSA-N
CSID:1961123, http://www.chemspider.com/Chemical-Structure.1961123.html (accessed 08:40, Jun 5, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.41 (Adapted Stein & Brown method) Melting Pt (deg C): 262.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-013 (Modified Grain method) Subcooled liquid VP: 5.02E-011 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): 418 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 360.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.325E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -19.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8732 Biowin2 (Non-Linear Model) : 0.9766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1953 (months ) Biowin4 (Primary Survey Model) : 3.4015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1508 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3653 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): 6.69E-009 Pa (5.02E-011 mm Hg) Log Koa (Koawin est ): 20.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 448 Octanol/air (Koa) model: 7.33E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5139 E-12 cm3/molecule-sec Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1049 Log Koc: 3.021 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 = 0.218 (BCF = 1.651) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.27E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.392E+017 hours (3.497E+016 days) Half-Life from Model Lake : 9.155E+018 hours (3.815E+017 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 4.11e-010 15.5 1000 Water 40.5 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 0.0911 1.3e+004 0 Persistence Time: 1.34e+003 hr
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