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N-(2-Chloro-5-nitrophenyl)-2-{[5-(5-methyl-3-thienyl)-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Cc1cc(cs1)c2nnc(n2CC3CCCO3)SCC(=O)Nc4cc(ccc4Cl)[N+](=O)[O-]
InChI=1S/C20H20ClN5O4S2/c1-12-7-13(10-31-12)19-23-24-20(25(19)9-15-3-2-6-30-15)32-11-18(27)22-17-8-14(26(28)29)4-5-16(17)21/h4-5,7-8,10,15H,2-3,6,9,11H2,1H3,(H,22,27)
GCBSDZPUNPFGMD-UHFFFAOYSA-N
CSID:12809555, http://www.chemspider.com/Chemical-Structure.12809555.html (accessed 20:42, Apr 25, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 691.71 (Adapted Stein & Brown method) Melting Pt (deg C): 302.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-016 (Modified Grain method) Subcooled liquid VP: 2.78E-013 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): 0.04897 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.960E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -18.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0576 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5936 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9885 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5578 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7229 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): 3.71E-011 Pa (2.78E-013 mm Hg) Log Koa (Koawin est ): 22.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+004 Octanol/air (Koa) model: 1.09E+010 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 = 69.8073 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.839 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 : 2.131E+005 Log Koc: 5.329 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 = 2.738 (BCF = 547.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.983E+016 hours (3.326E+015 days) Half-Life from Model Lake : 8.709E+017 hours (3.629E+016 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 1.91e-007 3.68 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.1 3.89e+004 0 Persistence Time: 8.55e+003 hr
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