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- Double-bond stereo
(2E)-2-Pentenedial
C(/C=C/C=O)C=O
InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-2,4-5H,3H2/b2-1+
NEOPYIBVKJWHMN-OWOJBTEDSA-N
CSID:4947686, http://www.chemspider.com/Chemical-Structure.4947686.html (accessed 14:43, 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) = -0.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 172.65 (Adapted Stein & Brown method) Melting Pt (deg C): -30.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.586e+005 log Kow used: -0.40 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.888E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.40 (KowWin est) Log Kaw used: -5.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.276 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2701 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0270 (weeks ) Biowin4 (Primary Survey Model) : 4.0995 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3049 Biowin6 (MITI Non-Linear Model): 0.9966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9602 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): 167 Pa (1.25 mm Hg) Log Koa (Koawin est ): 5.276 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-008 Octanol/air (Koa) model: 4.63E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-007 Mackay model : 1.44E-006 Octanol/air (Koa) model: 3.71E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5144 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 60.0984 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.136 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.094 Log Koc: 0.039 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: -0.40 (estimated) Volatilization from Water: Henry LC: 5.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.124E+004 hours (468.3 days) Half-Life from Model Lake : 1.227E+005 hours (5112 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.407 4.4 1000 Water 44.8 360 1000 Soil 54.7 720 1000 Sediment 0.0823 3.24e+003 0 Persistence Time: 397 hr
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