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- Double-bond stereo
(2E)-4-Oxo-2-nonenal
CCCCCC(=O)/C=C/C=O
InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+
SEPPVOUBHWNCAW-FNORWQNLSA-N
CSID:4949233, http://www.chemspider.com/Chemical-Structure.4949233.html (accessed 19:52, Apr 23, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.55 (Adapted Stein & Brown method) Melting Pt (deg C): 15.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0474 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 760.1 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2853.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-008 atm-m3/mole Group Method: 6.58E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.265E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -5.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0740 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1566 (weeks ) Biowin4 (Primary Survey Model) : 4.0687 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9930 Biowin6 (MITI Non-Linear Model): 0.9691 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1264 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): 6.05 Pa (0.0454 mm Hg) Log Koa (Koawin est ): 8.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.96E-007 Octanol/air (Koa) model: 2.66E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.79E-005 Mackay model : 3.96E-005 Octanol/air (Koa) model: 0.00212 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2076 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.5332 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.041 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.014000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec [Trans-] Half-Life = 81.857 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 40.929 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 2.88E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.086 (BCF = 12.18) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 6.58E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.105E+005 hours (4604 days) Half-Life from Model Lake : 1.206E+006 hours (5.023E+004 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.101 6.06 1000 Water 21.3 360 1000 Soil 78.5 720 1000 Sediment 0.113 3.24e+003 0 Persistence Time: 665 hr
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