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- Double-bond stereo
N-[(1Z)-3-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-oxo-1-phenyl-1-propen-2-yl]-4-methoxybenzamide
COc1ccc(cc1)C(=O)N/C(=C\c2ccccc2)/C(=O)NCCCn3ccnc3
InChI=1S/C23H24N4O3/c1-30-20-10-8-19(9-11-20)22(28)26-21(16-18-6-3-2-4-7-18)23(29)25-12-5-14-27-15-13-24-17-27/h2-4,6-11,13,15-17H,5,12,14H2,1H3,(H,25,29)(H,26,28)/b21-16-
ZFDBSDNWHLPBAN-PGMHBOJBSA-N
CSID:4686786, http://www.chemspider.com/Chemical-Structure.4686786.html (accessed 19:15, Apr 26, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.43 (Adapted Stein & Brown method) Melting Pt (deg C): 301.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-016 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 4.35 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.230E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -13.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2353 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1608 (months ) Biowin4 (Primary Survey Model) : 3.7571 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2108 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1238 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): 4.27E-011 Pa (3.2E-013 mm Hg) Log Koa (Koawin est ): 17.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E+004 Octanol/air (Koa) model: 4.18E+004 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 = 94.7867 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 Hrs 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 : 3.519E+004 Log Koc: 4.546 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 = 1.842 (BCF = 69.58) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.103E+012 hours (1.709E+011 days) Half-Life from Model Lake : 4.476E+013 hours (1.865E+012 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00772 2.24 1000 Water 10.3 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.534 1.3e+004 0 Persistence Time: 2.55e+003 hr
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