- Double-bond stereo
(2E,2'E)-N,N'-1,3-Propanediylbis(3-phenylacrylamide)
c1ccc(cc1)/C=C/C(=O)NCCCNC(=O)/C=C/c2ccccc2
InChI=1S/C21H22N2O2/c24-20(14-12-18-8-3-1-4-9-18)22-16-7-17-23-21(25)15-13-19-10-5-2-6-11-19/h1-6,8-15H,7,16-17H2,(H,22,24)(H,23,25)/b14-12+,15-13+
QNWHJWGNOPDQEM-QUMQEAAQSA-N
CSID:1623036, http://www.chemspider.com/Chemical-Structure.1623036.html (accessed 22:15, Apr 19, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.71 (Adapted Stein & Brown method) Melting Pt (deg C): 247.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-012 (Modified Grain method) Subcooled liquid VP: 3.35E-010 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): 36.18 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.569E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -12.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2648 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3957 (weeks-months) Biowin4 (Primary Survey Model) : 3.7859 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2257 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0337 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): 4.47E-008 Pa (3.35E-010 mm Hg) Log Koa (Koawin est ): 15.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.2 Octanol/air (Koa) model: 252 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 = 64.9797 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.2997 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.826 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 : 1.817E+005 Log Koc: 5.259 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 = 1.398 (BCF = 25.02) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 1.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.365E+010 hours (3.485E+009 days) Half-Life from Model Lake : 9.125E+011 hours (3.802E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.000445 3.03 1000 Water 14.2 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.182 8.1e+003 0 Persistence Time: 1.72e+003 hr
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