- Double-bond stereo
(2E)-2-Butenal
C/C=C/C=O
InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
MLUCVPSAIODCQM-NSCUHMNNSA-N
CSID:394562, http://www.chemspider.com/Chemical-Structure.394562.html (accessed 06:00, Apr 16, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 92.35 (Adapted Stein & Brown method) Melting Pt (deg C): -80.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 31.5 (Mean VP of Antoine & Grain methods) MP (exp database): -76.5 deg C BP (exp database): 104 deg C VP (exp database): 3.00E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.148e+004 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.81e+005 mg/L (20 deg C) Exper. Ref: BAXTER,WFJR (1979) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4148e+005 mg/L Wat Sol (Exper. database match) = 181000.00 Exper. Ref: BAXTER,WFJR (1979) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.61E-005 atm-m3/mole Group Method: 1.90E-005 atm-m3/mole Exper Database: 1.94E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.003E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -3.403 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.003 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9988 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0666 (weeks ) Biowin4 (Primary Survey Model) : 3.9433 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9278 Biowin6 (MITI Non-Linear Model): 0.9652 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7320 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): 4E+003 Pa (30 mm Hg) Log Koa (Koawin est ): 4.003 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-010 Octanol/air (Koa) model: 2.47E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.71E-008 Mackay model : 6E-008 Octanol/air (Koa) model: 1.98E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1900 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.7740 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.310 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): 4.35E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.096 Log Koc: 0.707 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: 0.60 (estimated) Volatilization from Water: Henry LC: 1.94E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 26.12 hours (1.088 days) Half-Life from Model Lake : 355.2 hours (14.8 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 1.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.21 6.82 1000 Water 47 360 1000 Soil 51.7 720 1000 Sediment 0.0892 3.24e+003 0 Persistence Time: 311 hr
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