Try beta.chemspider
- Double-bond stereo
N-(4,6-Dimethyl-2-pyrimidinyl)-4-{[(1E)-3-oxo-3-(2-thienyl)-1-propen-1-yl]amino}benzenesulfonamide
Cc1cc(nc(n1)NS(=O)(=O)c2ccc(cc2)N/C=C/C(=O)c3cccs3)C
InChI=1S/C19H18N4O3S2/c1-13-12-14(2)22-19(21-13)23-28(25,26)16-7-5-15(6-8-16)20-10-9-17(24)18-4-3-11-27-18/h3-12,20H,1-2H3,(H,21,22,23)/b10-9+
KKKJYPRCZYWBOV-MDZDMXLPSA-N
CSID:1695027, http://www.chemspider.com/Chemical-Structure.1695027.html (accessed 15:43, May 21, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.24 (Adapted Stein & Brown method) Melting Pt (deg C): 250.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-013 (Modified Grain method) Subcooled liquid VP: 2.27E-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): 30.31 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.440E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -11.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4326 Biowin2 (Non-Linear Model) : 0.0166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9761 (months ) Biowin4 (Primary Survey Model) : 2.9821 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3999 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4877 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): 3.03E-008 Pa (2.27E-010 mm Hg) Log Koa (Koawin est ): 14.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.1 Octanol/air (Koa) model: 30.9 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 = 64.2168 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.8128 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.999 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.950 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 4989 Log Koc: 3.698 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 = 0.186 (BCF = 1.535) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 3.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.527E+010 hours (1.469E+009 days) Half-Life from Model Lake : 3.847E+011 hours (1.603E+010 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.00141 3.95 1000 Water 18.5 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 2.11e+003 hr
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