Try beta.chemspider
- Double-bond stereo
4-[(2E)-3-(3-Chloro-4,5-dimethoxyphenyl)-2-propenoyl]-N,N-diethylbenzenesulfonamide
Clc1cc(cc(OC)c1OC)\C=C\C(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC
InChI=1S/C21H24ClNO5S/c1-5-23(6-2)29(25,26)17-10-8-16(9-11-17)19(24)12-7-15-13-18(22)21(28-4)20(14-15)27-3/h7-14H,5-6H2,1-4H3/b12-7+
INRKZIFUIWQOGG-KPKJPENVSA-N
CSID:4803090, http://www.chemspider.com/Chemical-Structure.4803090.html (accessed 05:53, Apr 29, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.59 (Adapted Stein & Brown method) Melting Pt (deg C): 230.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-011 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 0.05138 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.120E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -10.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6273 Biowin2 (Non-Linear Model) : 0.2347 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8861 (months ) Biowin4 (Primary Survey Model) : 3.1826 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0858 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5880 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): 4.04E-007 Pa (3.03E-009 mm Hg) Log Koa (Koawin est ): 14.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43 Octanol/air (Koa) model: 180 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.7883 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 54.4483 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.478 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.357 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.845E+004 Log Koc: 4.266 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 = 1.604 (BCF = 40.21) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.063E+009 hours (1.276E+008 days) Half-Life from Model Lake : 3.342E+010 hours (1.392E+009 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.000819 4.17 1000 Water 8.42 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.07 1.3e+004 0 Persistence Time: 2.93e+003 hr
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