2,4-Diethoxybenzaldehyde
CCOc1ccc(c(c1)OCC)C=O
InChI=1S/C11H14O3/c1-3-13-10-6-5-9(8-12)11(7-10)14-4-2/h5-8H,3-4H2,1-2H3
JGWAODQUCDFPGI-UHFFFAOYSA-N
CSID:509771, http://www.chemspider.com/Chemical-Structure.509771.html (accessed 05:08, Apr 19, 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) = 2.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.60 (Adapted Stein & Brown method) Melting Pt (deg C): 67.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00129 (Modified Grain method) Subcooled liquid VP: 0.00321 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): 170.9 log Kow used: 2.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 175.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.28E-008 atm-m3/mole Group Method: 3.38E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.929E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.85 (KowWin est) Log Kaw used: -5.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2035 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6760 (weeks-months) Biowin4 (Primary Survey Model) : 3.9184 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0605 Biowin6 (MITI Non-Linear Model): 0.9725 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9212 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): 0.428 Pa (0.00321 mm Hg) Log Koa (Koawin est ): 8.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-006 Octanol/air (Koa) model: 5.13E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000253 Mackay model : 0.00056 Octanol/air (Koa) model: 0.00409 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.3228 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.48 Log Koc: 1.760 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 = 1.498 (BCF = 31.46) log Kow used: 2.85 (estimated) Volatilization from Water: Henry LC: 3.38E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 25.56 hours (1.065 days) Half-Life from Model Lake : 395.7 hours (16.49 days) Removal In Wastewater Treatment: Total removal: 6.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.44 percent Total to Air: 1.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.146 2.39 1000 Water 18.7 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 926 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight