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- Double-bond stereo
(4E)-5-Phenyl-4-pentenal
C1=CC=C(C=C1)/C=C/CCC=O
InChI=1S/C11H12O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-10H,2,6H2/b9-5+
BHUURXZEJNOOBQ-WEVVVXLNSA-N
CSID:9280788, http://www.chemspider.com/Chemical-Structure.9280788.html (accessed 14:56, Apr 25, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.20 (Adapted Stein & Brown method) Melting Pt (deg C): 21.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0141 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 277.3 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 344.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-006 atm-m3/mole Group Method: 9.30E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.072E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -3.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0840 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8894 (weeks ) Biowin4 (Primary Survey Model) : 3.8181 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7992 Biowin6 (MITI Non-Linear Model): 0.8967 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6046 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): 1.89 Pa (0.0142 mm Hg) Log Koa (Koawin est ): 6.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-006 Octanol/air (Koa) model: 7.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-005 Mackay model : 0.000127 Octanol/air (Koa) model: 5.72E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4973 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.0973 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.537 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.409 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 378.1 Log Koc: 2.578 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 = 1.456 (BCF = 28.59) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 798.2 hours (33.26 days) Half-Life from Model Lake : 8813 hours (367.2 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.19 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.181 1.74 1000 Water 26.1 360 1000 Soil 73.4 720 1000 Sediment 0.303 3.24e+003 0 Persistence Time: 453 hr
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