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- Double-bond stereo
(2Z)-3-(3-Bromo-4-hydroxyphenyl)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]acrylamide
c1ccc2c(c1)c(c[nH]2)CCNC(=O)/C(=C\c3ccc(c(c3)Br)O)/C#N
InChI=1S/C20H16BrN3O2/c21-17-10-13(5-6-19(17)25)9-15(11-22)20(26)23-8-7-14-12-24-18-4-2-1-3-16(14)18/h1-6,9-10,12,24-25H,7-8H2,(H,23,26)/b15-9-
HNUXELNNKJGIJH-DHDCSXOGSA-N
CSID:1538816, http://www.chemspider.com/Chemical-Structure.1538816.html (accessed 09:12, Aug 1, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.80 (Adapted Stein & Brown method) Melting Pt (deg C): 274.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-015 (Modified Grain method) Subcooled liquid VP: 7.22E-013 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): 1.242 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 281.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Phenols Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.650E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -19.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1295 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0015 (months ) Biowin4 (Primary Survey Model) : 3.2137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0135 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5838 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): 9.63E-011 Pa (7.22E-013 mm Hg) Log Koa (Koawin est ): 23.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+004 Octanol/air (Koa) model: 1.18E+011 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 = 225.3459 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 4.514E+005 Log Koc: 5.655 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 = 2.585 (BCF = 384.4) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 9.44E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.256E+018 hours (5.234E+016 days) Half-Life from Model Lake : 1.37E+019 hours (5.71E+017 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 1.02e-008 1.13 1000 Water 8.11 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 4.66 1.3e+004 0 Persistence Time: 3e+003 hr
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