Try beta.chemspider
- Double-bond stereo
(2E)-N-[4-(2,3-Dihydro-1H-indol-1-ylsulfonyl)phenyl]-3-phenylacrylamide
c1ccc(cc1)/C=C/C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCc4c3cccc4
InChI=1S/C23H20N2O3S/c26-23(15-10-18-6-2-1-3-7-18)24-20-11-13-21(14-12-20)29(27,28)25-17-16-19-8-4-5-9-22(19)25/h1-15H,16-17H2,(H,24,26)/b15-10+
COYJOMOHUJKLRB-XNTDXEJSSA-N
CSID:4608907, http://www.chemspider.com/Chemical-Structure.4608907.html (accessed 01:34, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.73 (Adapted Stein & Brown method) Melting Pt (deg C): 265.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-014 (Modified Grain method) Subcooled liquid VP: 3.23E-011 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): 0.06958 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051309 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.653E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -11.590 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9479 Biowin2 (Non-Linear Model) : 0.9115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1983 (months ) Biowin4 (Primary Survey Model) : 3.4060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2813 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1430 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): 4.31E-009 Pa (3.23E-011 mm Hg) Log Koa (Koawin est ): 16.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 697 Octanol/air (Koa) model: 2.4E+004 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 = 53.3935 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 56.0535 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.404 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.290 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.983E+005 Log Koc: 5.475 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 = 3.462 (BCF = 2896) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 6.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.875E+010 hours (7.813E+008 days) Half-Life from Model Lake : 2.045E+011 hours (8.523E+009 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.00884 4.06 1000 Water 4.69 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33 1.3e+004 0 Persistence Time: 3.85e+003 hr
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