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- Double-bond stereo
(2E)-N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3-phenylacrylamide
c1ccc(cc1)/C=C/C(=O)NCCc2c[nH]c3c2cc(cc3)Cl
InChI=1S/C19H17ClN2O/c20-16-7-8-18-17(12-16)15(13-22-18)10-11-21-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,22H,10-11H2,(H,21,23)/b9-6+
OIWYNVXOBNWPBA-RMKNXTFCSA-N
CSID:1536022, http://www.chemspider.com/Chemical-Structure.1536022.html (accessed 01:06, Apr 30, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.96 (Adapted Stein & Brown method) Melting Pt (deg C): 226.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-011 (Modified Grain method) Subcooled liquid VP: 4.75E-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): 2.303 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4684 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.068E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -12.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8034 Biowin2 (Non-Linear Model) : 0.8097 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1677 (months ) Biowin4 (Primary Survey Model) : 3.3556 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0413 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0176 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): 6.33E-007 Pa (4.75E-009 mm Hg) Log Koa (Koawin est ): 16.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74 Octanol/air (Koa) model: 1.23E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.3663 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 157.0262 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.817 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.509E+005 Log Koc: 5.654 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 = 2.529 (BCF = 337.7) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 7.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.394E+011 hours (5.808E+009 days) Half-Life from Model Lake : 1.521E+012 hours (6.336E+010 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 9.73e-006 1.56 1000 Water 8.23 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.91 1.3e+004 0 Persistence Time: 2.97e+003 hr
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