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- Double-bond stereo
(2E,2'E)-N,N'-1,4-Cyclohexanediylbis[3-(4-nitrophenyl)acrylamide]
O=C(NC2CCC(NC(=O)\C=C\c1ccc([N+]([O-])=O)cc1)CC2)\C=C\c3ccc([N+]([O-])=O)cc3
InChI=1S/C24H24N4O6/c29-23(15-5-17-1-11-21(12-2-17)27(31)32)25-19-7-9-20(10-8-19)26-24(30)16-6-18-3-13-22(14-4-18)28(33)34/h1-6,11-16,19-20H,7-10H2,(H,25,29)(H,26,30)/b15-5+,16-6+
OOECCHBSZHANOD-IAGONARPSA-N
CSID:4813898, http://www.chemspider.com/Chemical-Structure.4813898.html (accessed 09:54, May 12, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.68 (Adapted Stein & Brown method) Melting Pt (deg C): 316.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-017 (Modified Grain method) Subcooled liquid VP: 4.11E-014 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): 0.4355 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.017E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -17.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3366 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7251 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3717 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5973 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1865 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): 5.48E-012 Pa (4.11E-014 mm Hg) Log Koa (Koawin est ): 20.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.47E+005 Octanol/air (Koa) model: 1.09E+008 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 = 80.6576 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.9776 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.493 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 : 5.731E+004 Log Koc: 4.758 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 = 2.052 (BCF = 112.8) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 2.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.155E+015 hours (2.565E+014 days) Half-Life from Model Lake : 6.715E+016 hours (2.798E+015 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 1.99e-005 2.56 1000 Water 4.66 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.616 3.89e+004 0 Persistence Time: 7.67e+003 hr
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