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- Double-bond stereo
(2E)-3-(1H-Indol-3-yl)-N-[(E)-2-(1H-indol-3-yl)vinyl]acrylamide
C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)N/C=C/C3=CNC4=CC=CC=C43
InChI=1S/C21H17N3O/c25-21(10-9-15-13-23-19-7-3-1-5-17(15)19)22-12-11-16-14-24-20-8-4-2-6-18(16)20/h1-14,23-24H,(H,22,25)/b10-9+,12-11+
UEIGNTNIVBVSQQ-HULFFUFUSA-N
CSID:5292678, http://www.chemspider.com/Chemical-Structure.5292678.html (accessed 18:30, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.51 (Adapted Stein & Brown method) Melting Pt (deg C): 248.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-012 (Modified Grain method) Subcooled liquid VP: 2.84E-010 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): 0.8283 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.461E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -16.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8018 Biowin2 (Non-Linear Model) : 0.7410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4215 (weeks-months) Biowin4 (Primary Survey Model) : 3.5808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0283 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9802 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): 3.79E-008 Pa (2.84E-010 mm Hg) Log Koa (Koawin est ): 19.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 79.2 Octanol/air (Koa) model: 1.23E+007 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 = 259.0800 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.3000 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.725 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.919 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 392.914 Min (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 : 1.711E+006 Log Koc: 6.233 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 = 1.914 (BCF = 82.09) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.23E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.613E+014 hours (3.589E+013 days) Half-Life from Model Lake : 9.396E+015 hours (3.915E+014 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 4.81e-008 0.921 1000 Water 11.8 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.674 8.1e+003 0 Persistence Time: 1.83e+003 hr
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