3-Allyl-2-[2-(diethylamino)ethoxy]benzaldehyde
CCN(CC)CCOc1c(cccc1C=O)CC=C
InChI=1S/C16H23NO2/c1-4-8-14-9-7-10-15(13-18)16(14)19-12-11-17(5-2)6-3/h4,7,9-10,13H,1,5-6,8,11-12H2,2-3H3
VZEZONWRBFJJMZ-UHFFFAOYSA-N
CSID:51030, http://www.chemspider.com/Chemical-Structure.51030.html (accessed 15:31, Dec 1, 2023)
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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.41 (Adapted Stein & Brown method) Melting Pt (deg C): 109.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-005 (Modified Grain method) Subcooled liquid VP: 0.000104 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): 104.5 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.002E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -7.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8891 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2561 (weeks-months) Biowin4 (Primary Survey Model) : 3.3879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6424 Biowin6 (MITI Non-Linear Model): 0.5708 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6220 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): 0.0139 Pa (0.000104 mm Hg) Log Koa (Koawin est ): 11.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000216 Octanol/air (Koa) model: 0.0324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00775 Mackay model : 0.017 Octanol/air (Koa) model: 0.722 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.8559 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2148 Log Koc: 3.332 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 = 2.275 (BCF = 188.4) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.064E+005 hours (2.943E+004 days) Half-Life from Model Lake : 7.706E+006 hours (3.211E+005 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00845 1.39 1000 Water 12 900 1000 Soil 86 1.8e+003 1000 Sediment 2.04 8.1e+003 0 Persistence Time: 1.7e+003 hr
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