Try beta.chemspider
6-(5-{[4-(2,5-Dimethylphenyl)-1-piperazinyl]sulfonyl}-2-thienyl)-3(2H)-pyridazinone
Cc1ccc(c(c1)N2CCN(CC2)S(=O)(=O)c3ccc(s3)c4ccc(=O)[nH]n4)C
InChI=1S/C20H22N4O3S2/c1-14-3-4-15(2)17(13-14)23-9-11-24(12-10-23)29(26,27)20-8-6-18(28-20)16-5-7-19(25)22-21-16/h3-8,13H,9-12H2,1-2H3,(H,22,25)
AMYKGXOVFBGWEE-UHFFFAOYSA-N
CSID:20377251, http://www.chemspider.com/Chemical-Structure.20377251.html (accessed 21:26, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.11 (Adapted Stein & Brown method) Melting Pt (deg C): 295.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-016 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 2.478 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.523E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4467 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8432 (months ) Biowin4 (Primary Survey Model) : 2.8015 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4383 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0866 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): 9.09E-011 Pa (6.82E-013 mm Hg) Log Koa (Koawin est ): 17.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E+004 Octanol/air (Koa) model: 1.33E+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 = 259.7881 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.644 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 9.955E+004 Log Koc: 4.998 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 = 1.916 (BCF = 82.46) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.075E+013 hours (4.48E+011 days) Half-Life from Model Lake : 1.173E+014 hours (4.887E+012 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.00149 0.982 1000 Water 9.67 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.647 1.3e+004 0 Persistence Time: 2.7e+003 hr
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