Try beta.chemspider
N-(1,1-Dioxidotetrahydro-3-thiophenyl)-2-{[1-(2-methoxy-5-methylphenyl)-1H-tetrazol-5-yl]sulfanyl}acetamide
Cc1ccc(c(c1)n2c(nnn2)SCC(=O)NC3CCS(=O)(=O)C3)OC
InChI=1S/C15H19N5O4S2/c1-10-3-4-13(24-2)12(7-10)20-15(17-18-19-20)25-8-14(21)16-11-5-6-26(22,23)9-11/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,16,21)
WNFAVUVVXCXNFJ-UHFFFAOYSA-N
CSID:2918821, http://www.chemspider.com/Chemical-Structure.2918821.html (accessed 15:37, 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) = -0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.31 (Adapted Stein & Brown method) Melting Pt (deg C): 261.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 5.69E-011 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): 637.9 log Kow used: -0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6392e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.72 (KowWin est) Log Kaw used: -20.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.701 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9551 Biowin2 (Non-Linear Model) : 0.9469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1336 (months ) Biowin4 (Primary Survey Model) : 3.4883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0391 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5860 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): 7.59E-009 Pa (5.69E-011 mm Hg) Log Koa (Koawin est ): 19.701 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 395 Octanol/air (Koa) model: 1.23E+007 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 = 51.4820 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.493 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 : 4.276E+004 Log Koc: 4.631 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 = 0.500 (BCF = 3.162) log Kow used: -0.72 (estimated) Volatilization from Water: Henry LC: 9.28E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+019 hours (5.241E+017 days) Half-Life from Model Lake : 1.372E+020 hours (5.717E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.02e-011 4.99 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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