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[3-(3-Chloro-2-methylphenyl)-1,2,3,4-oxatriazol-3-ium-5-yl][(4-methylphenyl)sulfonyl]azanide
O=S(=O)([N-]c1n[n+](no1)c2c(c(Cl)ccc2)C)c3ccc(cc3)C
InChI=1S/C15H13ClN4O3S/c1-10-6-8-12(9-7-10)24(21,22)18-15-17-20(19-23-15)14-5-3-4-13(16)11(14)2/h3-9H,1-2H3
DEJRVULNSZIWLB-UHFFFAOYSA-N
CSID:5293507, http://www.chemspider.com/Chemical-Structure.5293507.html (accessed 03:55, Apr 26, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.08 (Adapted Stein & Brown method) Melting Pt (deg C): 226.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-011 (Modified Grain method) Subcooled liquid VP: 5.01E-009 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): 2.842 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.947 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.894E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5003 Biowin2 (Non-Linear Model) : 0.0453 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0345 (months ) Biowin4 (Primary Survey Model) : 3.0176 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2295 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9777 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): 6.68E-007 Pa (5.01E-009 mm Hg) Log Koa (Koawin est ): 14.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.49 Octanol/air (Koa) model: 28.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.7918 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.398 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.758E+004 Log Koc: 4.989 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 = 2.224 (BCF = 167.3) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 1.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.42E+008 hours (3.508E+007 days) Half-Life from Model Lake : 9.185E+009 hours (3.827E+008 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00163 2.8 1000 Water 8.85 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.62 1.3e+004 0 Persistence Time: 2.84e+003 hr
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