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- Double-bond stereo
4-Methyl-N-{2-oxo-2-[(2Z)-2-(2-thienylmethylene)hydrazino]ethyl}-N-(8-quinolinyl)benzenesulfonamide
Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N/N=C\c2cccs2)c3cccc4c3nccc4
InChI=1S/C23H20N4O3S2/c1-17-9-11-20(12-10-17)32(29,30)27(16-22(28)26-25-15-19-7-4-14-31-19)21-8-2-5-18-6-3-13-24-23(18)21/h2-15H,16H2,1H3,(H,26,28)/b25-15-
AMXYDRMRDOLNCY-MYYYXRDXSA-N
CSID:17958757, http://www.chemspider.com/Chemical-Structure.17958757.html (accessed 23:16, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.78 (Adapted Stein & Brown method) Melting Pt (deg C): 301.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-016 (Modified Grain method) Subcooled liquid VP: 3.13E-013 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): 0.1583 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.924E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -14.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5811 Biowin2 (Non-Linear Model) : 0.0469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0977 (months ) Biowin4 (Primary Survey Model) : 3.1090 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4820 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7172 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): 4.17E-011 Pa (3.13E-013 mm Hg) Log Koa (Koawin est ): 18.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.19E+004 Octanol/air (Koa) model: 8.91E+005 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 = 111.6568 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 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 : 1.004E+007 Log Koc: 7.002 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 = 2.800 (BCF = 630.4) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 2.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.28E+012 hours (2.2E+011 days) Half-Life from Model Lake : 5.76E+013 hours (2.4E+012 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00597 2.3 1000 Water 7.98 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 8.85 1.3e+004 0 Persistence Time: 2.91e+003 hr
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