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- Double-bond stereo
N-[1-(4-Chlorophenyl)-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]-4-methoxybenzamide
COc1ccc(cc1)C(=O)N/C(=C\c2ccc(cc2)Cl)/C(=O)NCCCn3ccnc3
InChI=1S/C23H23ClN4O3/c1-31-20-9-5-18(6-10-20)22(29)27-21(15-17-3-7-19(24)8-4-17)23(30)26-11-2-13-28-14-12-25-16-28/h3-10,12,14-16H,2,11,13H2,1H3,(H,26,30)(H,27,29)/b21-15-
LPGOUBKYUPUIAO-QNGOZBTKSA-N
CSID:10911606, http://www.chemspider.com/Chemical-Structure.10911606.html (accessed 21:59, Apr 28, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.12 (Adapted Stein & Brown method) Melting Pt (deg C): 309.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-017 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.7462 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.007E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -14.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9084 Biowin2 (Non-Linear Model) : 0.9162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8561 (months ) Biowin4 (Primary Survey Model) : 3.5371 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1063 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6488 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): 1.35E-011 Pa (1.01E-013 mm Hg) Log Koa (Koawin est ): 18.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+005 Octanol/air (Koa) model: 2.51E+005 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 = 94.2431 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.362 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 : 5.7E+004 Log Koc: 4.756 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 = 2.339 (BCF = 218.1) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 2.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.759E+012 hours (2.399E+011 days) Half-Life from Model Lake : 6.282E+013 hours (2.618E+012 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 0.0152 2.25 1000 Water 9.76 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 2.59 1.3e+004 0 Persistence Time: 2.47e+003 hr
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