- Double-bond stereo
(2E)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde
c1cc2c(cc1/C=C/C=O)OCO2
InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+
HZUFMSJUNLSDSZ-OWOJBTEDSA-N
CSID:4524274, http://www.chemspider.com/Chemical-Structure.4524274.html (accessed 12:01, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.09 (Adapted Stein & Brown method) Melting Pt (deg C): 75.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000886 (Modified Grain method) Subcooled liquid VP: 0.00267 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): 1425 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 366.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-009 atm-m3/mole Group Method: 4.45E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.441E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -7.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2121 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7159 (weeks-months) Biowin4 (Primary Survey Model) : 3.9444 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0466 Biowin6 (MITI Non-Linear Model): 0.9702 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7613 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.356 Pa (0.00267 mm Hg) Log Koa (Koawin est ): 8.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E-006 Octanol/air (Koa) model: 0.000245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000304 Mackay model : 0.000674 Octanol/air (Koa) model: 0.0192 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.7298 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 58.3138 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.303 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.201 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000489 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 34.62 Log Koc: 1.539 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 = 0.748 (BCF = 5.591) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 4.45E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 176 hours (7.333 days) Half-Life from Model Lake : 2031 hours (84.63 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.307 4.48 1000 Water 33.7 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 738 hr
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