Try beta.chemspider
N-{3-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-yl}-2-{[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}acetamide
Cc1c(c(on1)C)CSCC(=O)Nc2[nH]nc(n2)SCc3ccc(cc3)Cl
InChI=1S/C17H18ClN5O2S2/c1-10-14(11(2)25-23-10)8-26-9-15(24)19-16-20-17(22-21-16)27-7-12-3-5-13(18)6-4-12/h3-6H,7-9H2,1-2H3,(H2,19,20,21,22,24)
MOWJDNSONIJFJF-UHFFFAOYSA-N
CSID:1893732, http://www.chemspider.com/Chemical-Structure.1893732.html (accessed 17:47, May 21, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.91 (Adapted Stein & Brown method) Melting Pt (deg C): 276.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-014 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 0.1696 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.374E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -17.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6828 Biowin2 (Non-Linear Model) : 0.2348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8518 (months ) Biowin4 (Primary Survey Model) : 3.1391 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3625 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2480 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): 1.06E-009 Pa (7.93E-012 mm Hg) Log Koa (Koawin est ): 22.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+003 Octanol/air (Koa) model: 1.15E+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 = 32.8774 E-12 cm3/molecule-sec Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.949E+005 Log Koc: 5.952 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 = 3.004 (BCF = 1008) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 3.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.577E+016 hours (1.49E+015 days) Half-Life from Model Lake : 3.902E+017 hours (1.626E+016 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 3.06e-008 7.81 1000 Water 6.84 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.31e+003 hr
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