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- Double-bond stereo
(2E,4E,6Z,8E,10E,12E,14E)-N,N'-Bis(2-hydroxy-5-oxo-1-cyclopenten-1-yl)-2,4,6,8,10,12,14-hexadecaheptaenediamide
C1CC(=O)C(=C1O)NC(=O)/C=C/C=C/C=C/C=C/C=C\C=C\C=C\C(=O)NC2=C(CCC2=O)O
InChI=1S/C26H26N2O6/c29-19-15-16-20(30)25(19)27-23(33)13-11-9-7-5-3-1-2-4-6-8-10-12-14-24(34)28-26-21(31)17-18-22(26)32/h1-14,29,31H,15-18H2,(H,27,33)(H,28,34)/b2-1+,5-3-,6-4+,9-7+,10-8+,13-11+,14-12+
FDIGYVFQUOGCIQ-UHQUAPTDSA-N
CSID:4952865, http://www.chemspider.com/Chemical-Structure.4952865.html (accessed 12:44, May 4, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 804.96 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-025 (Modified Grain method) Subcooled liquid VP: 4.63E-021 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): 28.72 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.913E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -17.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2788 Biowin2 (Non-Linear Model) : 0.9590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3437 (weeks-months) Biowin4 (Primary Survey Model) : 3.8058 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3128 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3273 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): 6.17E-019 Pa (4.63E-021 mm Hg) Log Koa (Koawin est ): 19.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+012 Octanol/air (Koa) model: 3.24E+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 = 400.0594 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 402.3204 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.250 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.142 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 4.792500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.880000 E-17 cm3/molecule-sec [Trans-] Half-Life = 344.338 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 338.164 Min (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 : 51.4 Log Koc: 1.711 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 = 0.775 (BCF = 5.957) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 1.54E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.176E+015 hours (3.407E+014 days) Half-Life from Model Lake : 8.92E+016 hours (3.716E+015 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.0328 0.577 1000 Water 31.6 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 820 hr
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