- Double-bond stereo
N,N-Diethyl-4-[(2Z)-3-(2-methyl-2-propanyl)-2-(phenylimino)-2,3-dihydro-1,3-thiazol-4-yl]benzenesulfonamide
CCN(CC)S(=O)(=O)c1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2C(C)(C)C
InChI=1S/C23H29N3O2S2/c1-6-25(7-2)30(27,28)20-15-13-18(14-16-20)21-17-29-22(26(21)23(3,4)5)24-19-11-9-8-10-12-19/h8-17H,6-7H2,1-5H3/b24-22-
HHDPOQNHDXCRPR-GYHWCHFESA-N
CSID:4295186, http://www.chemspider.com/Chemical-Structure.4295186.html (accessed 04:42, Apr 20, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.49 (Adapted Stein & Brown method) Melting Pt (deg C): 235.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-012 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 4.82 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.043E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -10.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.586 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4805 Biowin2 (Non-Linear Model) : 0.0386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0287 (months ) Biowin4 (Primary Survey Model) : 3.0591 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3590 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5582 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 14.586 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 94.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.5797 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.382E+006 Log Koc: 6.642 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 = 2.490 (BCF = 309.3) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 8.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.408E+009 hours (5.866E+007 days) Half-Life from Model Lake : 1.536E+010 hours (6.399E+008 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.00323 1.6 1000 Water 8.65 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.65 1.3e+004 0 Persistence Time: 2.81e+003 hr
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