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- 2 of 2 defined stereocentres
(2R)-1-({3-[(3S)-1,1-Dioxidotetrahydro-3-thiophenyl]-4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-2-(2-thienyl)pyrrolidinium
O=S4(=O)CC[C@@H](C/1=N/N(C(=S)N\1C)C[NH+]3[C@@H](c2sccc2)CCC3)C4
InChI=1S/C16H22N4O2S3/c1-18-15(12-6-9-25(21,22)10-12)17-20(16(18)23)11-19-7-2-4-13(19)14-5-3-8-24-14/h3,5,8,12-13H,2,4,6-7,9-11H2,1H3/p+1/t12-,13-/m1/s1
GWOYDMRNFRCNFB-CHWSQXEVSA-O
CSID:7567096, http://www.chemspider.com/Chemical-Structure.7567096.html (accessed 23:11, May 17, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.74 (Adapted Stein & Brown method) Melting Pt (deg C): 241.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-012 (Modified Grain method) Subcooled liquid VP: 7.26E-010 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): 6.948 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 155.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.491E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -10.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5627 Biowin2 (Non-Linear Model) : 0.1013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0094 (months ) Biowin4 (Primary Survey Model) : 3.1901 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2362 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7941 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): 9.68E-008 Pa (7.26E-010 mm Hg) Log Koa (Koawin est ): 13.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 274.1898 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.087 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.363E+004 Log Koc: 4.134 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 = 1.692 (BCF = 49.22) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 6.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.684E+009 hours (7.018E+007 days) Half-Life from Model Lake : 1.837E+010 hours (7.656E+008 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.00547 0.936 1000 Water 11.3 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.368 1.3e+004 0 Persistence Time: 2.38e+003 hr
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