- Double-bond stereo
(2E)-3-(6-Amino-3-pyridinyl)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]acrylamide
Cn1c2ccccc2cc1CN(C)C(=O)/C=C/c3ccc(nc3)N
InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+
AKFPMLBVLWZSQX-CSKARUKUSA-N
CSID:4450032, http://www.chemspider.com/Chemical-Structure.4450032.html (accessed 09:57, Apr 19, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.17 (Adapted Stein & Brown method) Melting Pt (deg C): 216.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-010 (Modified Grain method) Subcooled liquid VP: 1.61E-008 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): 91.25 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8092.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.699E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -17.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4168 Biowin2 (Non-Linear Model) : 0.0836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0878 (months ) Biowin4 (Primary Survey Model) : 3.4638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2823 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4455 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): 2.15E-006 Pa (1.61E-008 mm Hg) Log Koa (Koawin est ): 19.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4 Octanol/air (Koa) model: 8.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.4674 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 261.1273 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.795 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.492 Min (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 = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.389E+004 Log Koc: 4.924 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 = 1.111 (BCF = 12.92) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.275E+015 hours (2.615E+014 days) Half-Life from Model Lake : 6.846E+016 hours (2.852E+015 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 8.11e-011 0.957 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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