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- Double-bond stereo
(2E)-3-Phenyl-N-{3-[(4-{[(2E)-3-phenyl-2-propenoyl]amino}butyl)amino]propyl}acrylamide
c1ccc(cc1)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/c2ccccc2
InChI=1S/C25H31N3O2/c29-24(16-14-22-10-3-1-4-11-22)27-20-8-7-18-26-19-9-21-28-25(30)17-15-23-12-5-2-6-13-23/h1-6,10-17,26H,7-9,18-21H2,(H,27,29)(H,28,30)/b16-14+,17-15+
MYKCJTMBUXHIMQ-YXLFCKQPSA-N
CSID:4947514, http://www.chemspider.com/Chemical-Structure.4947514.html (accessed 16:26, Apr 25, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.81 (Adapted Stein & Brown method) Melting Pt (deg C): 279.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.6E-015 (Modified Grain method) Subcooled liquid VP: 5.54E-012 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): 5.304 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.75 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 : 6.74E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.652E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -15.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3848 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2630 (weeks-months) Biowin4 (Primary Survey Model) : 3.7266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2450 Biowin6 (MITI Non-Linear Model): 0.0332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7525 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): 7.39E-010 Pa (5.54E-012 mm Hg) Log Koa (Koawin est ): 18.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.06E+003 Octanol/air (Koa) model: 1.38E+006 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 = 152.1738 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 157.4938 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.815 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.189E+006 Log Koc: 6.340 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 = 1.759 (BCF = 57.39) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 6.74E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.749E+014 hours (7.289E+012 days) Half-Life from Model Lake : 1.908E+015 hours (7.951E+013 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 1.63e-005 1.49 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.429 8.1e+003 0 Persistence Time: 1.81e+003 hr
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