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- Double-bond stereo
(2Z)-2-Bromo-3-phenylacrylaldehyde
c1ccc(cc1)/C=C(/C=O)\Br
InChI=1S/C9H7BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-7H/b9-6-
WQRWNOKNRHCLHV-TWGQIWQCSA-N
CSID:4520474, http://www.chemspider.com/Chemical-Structure.4520474.html (accessed 12:16, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.11 (Adapted Stein & Brown method) Melting Pt (deg C): 37.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00473 (Modified Grain method) Subcooled liquid VP: 0.00619 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): 496 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2050.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -4.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0136 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8060 (weeks ) Biowin4 (Primary Survey Model) : 3.7801 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6397 Biowin6 (MITI Non-Linear Model): 0.3207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9852 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): 0.825 Pa (0.00619 mm Hg) Log Koa (Koawin est ): 7.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E-006 Octanol/air (Koa) model: 3.05E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000131 Mackay model : 0.000291 Octanol/air (Koa) model: 0.000244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.3931 E-12 cm3/molecule-sec Half-Life = 0.405 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.863 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.047040 E-17 cm3/molecule-sec Half-Life = 24.362 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 180 Log Koc: 2.255 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 = 1.003 (BCF = 10.06) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 3.19E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2668 hours (111.2 days) Half-Life from Model Lake : 2.923E+004 hours (1218 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.818 9.57 1000 Water 28.4 360 1000 Soil 70.7 720 1000 Sediment 0.129 3.24e+003 0 Persistence Time: 458 hr
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