Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-[(6,8-Dichloro-3-thioxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)methyl]-N-[(3R)-1,1-dioxidotetrahydro-3-thiophenyl]-N~2~-ethylglycinamide
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cn2c(=S)n3cc(cc(c3n2)Cl)Cl
InChI=1S/C15H19Cl2N5O3S2/c1-2-20(7-13(23)18-11-3-4-27(24,25)8-11)9-22-15(26)21-6-10(16)5-12(17)14(21)19-22/h5-6,11H,2-4,7-9H2,1H3,(H,18,23)/t11-/m1/s1
UTKGLMRSZBRZHO-LLVKDONJSA-N
CSID:1808793, http://www.chemspider.com/Chemical-Structure.1808793.html (accessed 23:14, Jun 15, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.78 (Adapted Stein & Brown method) Melting Pt (deg C): 277.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-014 (Modified Grain method) Subcooled liquid VP: 7.08E-012 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): 65.78 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5977.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.050E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -14.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5244 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4899 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2304 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8731 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): 9.44E-010 Pa (7.08E-012 mm Hg) Log Koa (Koawin est ): 16.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E+003 Octanol/air (Koa) model: 2.77E+003 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 = 194.6051 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.016564 E-17 cm3/molecule-sec Half-Life = 69.187 Days (at 7E11 mol/cm3) 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 : 3896 Log Koc: 3.591 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 = 0.508 (BCF = 3.223) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 8.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.543E+013 hours (6.43E+011 days) Half-Life from Model Lake : 1.683E+014 hours (7.014E+012 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000126 1.32 1000 Water 35.5 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 0.0969 3.89e+004 0 Persistence Time: 2.15e+003 hr
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