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- Double-bond stereo
N,N'-(1,4-Phenylenebis{[(1E)-3-oxo-1-propene-1,3-diyl]-3,1-phenylene})diacetamide
CC(=O)Nc1cc(ccc1)C(=O)/C=C/c2ccc(cc2)/C=C/C(=O)c3cc(ccc3)NC(=O)C
InChI=1S/C28H24N2O4/c1-19(31)29-25-7-3-5-23(17-25)27(33)15-13-21-9-11-22(12-10-21)14-16-28(34)24-6-4-8-26(18-24)30-20(2)32/h3-18H,1-2H3,(H,29,31)(H,30,32)/b15-13+,16-14+
RHKBJYAGDNAXPQ-WXUKJITCSA-N
CSID:4494887, http://www.chemspider.com/Chemical-Structure.4494887.html (accessed 00:14, Jul 6, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.78 (Adapted Stein & Brown method) Melting Pt (deg C): 313.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-017 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 1.374 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.573E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -18.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9661 Biowin2 (Non-Linear Model) : 0.7426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0458 (months ) Biowin4 (Primary Survey Model) : 3.5613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0212 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6818 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): 8.4E-012 Pa (6.3E-014 mm Hg) Log Koa (Koawin est ): 21.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+005 Octanol/air (Koa) model: 1E+009 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 = 51.8746 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 57.1946 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.474 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.244 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 : 2.473E+004 Log Koc: 4.393 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 = 1.182 (BCF = 15.21) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 2.07E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.017E+016 hours (2.507E+015 days) Half-Life from Model Lake : 6.564E+017 hours (2.735E+016 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 3.47e-006 3.59 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
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