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- Double-bond stereo
N-[(1Z)-1-[4-(Dimethylamino)phenyl]-3-{[3-(1H-imidazol-1-yl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide
CN(C)c1ccc(cc1)/C=C(/C(=O)NCCCn2ccnc2)\NC(=O)c3ccccc3
InChI=1S/C24H27N5O2/c1-28(2)21-11-9-19(10-12-21)17-22(27-23(30)20-7-4-3-5-8-20)24(31)26-13-6-15-29-16-14-25-18-29/h3-5,7-12,14,16-18H,6,13,15H2,1-2H3,(H,26,31)(H,27,30)/b22-17-
GGTSRJJDPBAFFD-XLNRJJMWSA-N
CSID:2149372, http://www.chemspider.com/Chemical-Structure.2149372.html (accessed 08:11, May 2, 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): 700.25 (Adapted Stein & Brown method) Melting Pt (deg C): 306.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-016 (Modified Grain method) Subcooled liquid VP: 1.64E-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): 2.984 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 629.36 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.154E-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: -14.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8919 Biowin2 (Non-Linear Model) : 0.8848 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9353 (months ) Biowin4 (Primary Survey Model) : 3.3731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1077 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4562 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): 2.19E-011 Pa (1.64E-013 mm Hg) Log Koa (Koawin est ): 17.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+005 Octanol/air (Koa) model: 1.95E+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 = 239.0506 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 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 : 2.303E+004 Log Koc: 4.362 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 = 82.59) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 7.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.552E+013 hours (6.465E+011 days) Half-Life from Model Lake : 1.693E+014 hours (7.053E+012 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 0.00408 0.992 1000 Water 10.1 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.678 1.3e+004 0 Persistence Time: 2.54e+003 hr
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