Try beta.chemspider
2-{[5-(1,3-Benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-nitrophenyl)ethanone
CCn1c(nnc1SCC(=O)c2ccc(cc2)[N+](=O)[O-])c3ccc4c(c3)OCO4
InChI=1S/C19H16N4O5S/c1-2-22-18(13-5-8-16-17(9-13)28-11-27-16)20-21-19(22)29-10-15(24)12-3-6-14(7-4-12)23(25)26/h3-9H,2,10-11H2,1H3
BFVMIPUDZKDKQJ-UHFFFAOYSA-N
CSID:1090216, http://www.chemspider.com/Chemical-Structure.1090216.html (accessed 06:57, May 14, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.38 (Adapted Stein & Brown method) Melting Pt (deg C): 238.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-012 (Modified Grain method) Subcooled liquid VP: 9.98E-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): 7.375 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.583E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -12.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4417 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0784 (months ) Biowin4 (Primary Survey Model) : 3.1026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4113 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0343 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 (9.98E-010 mm Hg) Log Koa (Koawin est ): 15.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 509 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 = 280.5961 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.446 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs 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 : 2991 Log Koc: 3.476 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 = 0.400 (BCF = 2.509) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 3.9E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.049E+011 hours (1.27E+010 days) Half-Life from Model Lake : 3.326E+012 hours (1.386E+011 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 3.16e-005 0.623 1000 Water 14.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 2.38e+003 hr
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