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3-({2-[(5-Ethyl-4-methyl-2-thienyl)carbonyl]hydrazino}sulfonyl)benzenesulfonamide
CCc1c(cc(s1)C(=O)NNS(=O)(=O)c2cccc(c2)S(=O)(=O)N)C
InChI=1S/C14H17N3O5S3/c1-3-12-9(2)7-13(23-12)14(18)16-17-25(21,22)11-6-4-5-10(8-11)24(15,19)20/h4-8,17H,3H2,1-2H3,(H,16,18)(H2,15,19,20)
PSMQWFRJCQKJGT-UHFFFAOYSA-N
CSID:17059738, http://www.chemspider.com/Chemical-Structure.17059738.html (accessed 13:14, May 11, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.88 (Adapted Stein & Brown method) Melting Pt (deg C): 276.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.45E-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): 1.41 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1158.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.79E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.422E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -14.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6648 Biowin2 (Non-Linear Model) : 0.1727 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1578 (months ) Biowin4 (Primary Survey Model) : 3.1285 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8340 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2142 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): 1.13E-009 Pa (8.45E-012 mm Hg) Log Koa (Koawin est ): 17.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+003 Octanol/air (Koa) model: 3.44E+004 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 = 19.6023 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.548 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 : 5760 Log Koc: 3.760 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 = 1.342 (BCF = 21.95) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 7.79E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.51E+013 hours (6.29E+011 days) Half-Life from Model Lake : 1.647E+014 hours (6.862E+012 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 8.79e-005 13.1 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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