Try beta.chemspider
- Double-bond stereo
(2Z,2'Z)-4,4'-(1,2-Ethanediyldiimino)bis(4-oxo-2-butenoic acid)
O=C(NCCNC(=O)/C=C\C(=O)O)\C=C/C(=O)O
InChI=1S/C10H12N2O6/c13-7(1-3-9(15)16)11-5-6-12-8(14)2-4-10(17)18/h1-4H,5-6H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/b3-1-,4-2-
OYNNHEMQCZQNEW-CCAGOZQPSA-N
CSID:9283079, http://www.chemspider.com/Chemical-Structure.9283079.html (accessed 18:34, May 17, 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) = -1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.67 (Adapted Stein & Brown method) Melting Pt (deg C): 240.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method) Subcooled liquid VP: 8.21E-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): 1.161e+004 log Kow used: -1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.21 (KowWin est) Log Kaw used: -20.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1912 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2538 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6601 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6891 Biowin6 (MITI Non-Linear Model): 0.5357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1682 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.09E-007 Pa (8.21E-010 mm Hg) Log Koa (Koawin est ): 19.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.4 Octanol/air (Koa) model: 3.52E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2783 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.1403 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.456 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.274 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.86 Log Koc: 1.475 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 = 0.500 (BCF = 3.162) log Kow used: -1.21 (estimated) Volatilization from Water: Henry LC: 1.05E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.925E+018 hours (3.719E+017 days) Half-Life from Model Lake : 9.737E+019 hours (4.057E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 6.42e-012 6.95 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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