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- Double-bond stereo
N-[(1Z)-3-{[2-(Diethylamino)ethyl]amino}-1-(1-methyl-1H-indol-3-yl)-3-oxo-1-propen-2-yl]-3,4-dimethoxybenzamide
CCN(CC)CCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c3ccc(c(c3)OC)OC
InChI=1S/C27H34N4O4/c1-6-31(7-2)15-14-28-27(33)22(16-20-18-30(3)23-11-9-8-10-21(20)23)29-26(32)19-12-13-24(34-4)25(17-19)35-5/h8-13,16-18H,6-7,14-15H2,1-5H3,(H,28,33)(H,29,32)/b22-16-
CCKSWZBAWYCISS-JWGURIENSA-N
CSID:17537199, http://www.chemspider.com/Chemical-Structure.17537199.html (accessed 06:23, 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
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): 711.35 (Adapted Stein & Brown method) Melting Pt (deg C): 311.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-017 (Modified Grain method) Subcooled liquid VP: 8.28E-014 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): 1.228 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.635 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.600E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -17.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9986 Biowin2 (Non-Linear Model) : 0.9795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6621 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4343 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1189 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1494 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): 1.1E-011 Pa (8.28E-014 mm Hg) Log Koa (Koawin est ): 21.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.72E+005 Octanol/air (Koa) model: 4.19E+008 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 = 291.8860 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.384 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 4.962E+005 Log Koc: 5.696 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 = 1.917 (BCF = 82.63) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 3.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.558E+016 hours (1.482E+015 days) Half-Life from Model Lake : 3.881E+017 hours (1.617E+016 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 1.73e-006 0.824 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.417 3.89e+004 0 Persistence Time: 7.42e+003 hr
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