N-Mesityl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
Cc1cc(c(c(c1)C)NC(=O)CSc2nnnn2c3ccccc3)C
InChI=1S/C18H19N5OS/c1-12-9-13(2)17(14(3)10-12)19-16(24)11-25-18-20-21-22-23(18)15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H,19,24)
GBJJFQGPYOWIHB-UHFFFAOYSA-N
CSID:1116987, http://www.chemspider.com/Chemical-Structure.1116987.html (accessed 14:09, Mar 29, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.36 (Adapted Stein & Brown method) Melting Pt (deg C): 238.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-012 (Modified Grain method) Subcooled liquid VP: 9.99E-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): 93.23 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.434E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -15.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0815 Biowin2 (Non-Linear Model) : 0.9854 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1614 (months ) Biowin4 (Primary Survey Model) : 3.3425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0186 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2709 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): 1.33E-007 Pa (9.99E-010 mm Hg) Log Koa (Koawin est ): 17.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 1.06E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.0516 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.576 Hrs 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 : 2.741E+005 Log Koc: 5.438 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 = 0.924 (BCF = 8.404) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 7.29E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+014 hours (6.291E+012 days) Half-Life from Model Lake : 1.647E+015 hours (6.863E+013 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 7.02e-008 9.15 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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