3-[(Diethylamino)methyl]-4-propoxybenzaldehyde
CCCOc1ccc(cc1CN(CC)CC)C=O
InChI=1S/C15H23NO2/c1-4-9-18-15-8-7-13(12-17)10-14(15)11-16(5-2)6-3/h7-8,10,12H,4-6,9,11H2,1-3H3
WPMCXIOCQWBLQK-UHFFFAOYSA-N
CSID:4984245, http://www.chemspider.com/Chemical-Structure.4984245.html (accessed 22:59, Dec 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, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.60 (Adapted Stein & Brown method) Melting Pt (deg C): 102.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-005 (Modified Grain method) Subcooled liquid VP: 0.000187 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): 244.9 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 153.53 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 : 1.35E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.381E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -7.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8401 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3575 (weeks-months) Biowin4 (Primary Survey Model) : 3.4737 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6600 Biowin6 (MITI Non-Linear Model): 0.6378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3666 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): 0.0249 Pa (0.000187 mm Hg) Log Koa (Koawin est ): 10.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00012 Octanol/air (Koa) model: 0.0144 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00433 Mackay model : 0.00953 Octanol/air (Koa) model: 0.535 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3426 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1141 Log Koc: 3.057 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 = 2.002 (BCF = 100.4) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.35E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.848E+005 hours (2.854E+004 days) Half-Life from Model Lake : 7.471E+006 hours (3.113E+005 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.00901 2 1000 Water 12.3 900 1000 Soil 86.8 1.8e+003 1000 Sediment 0.909 8.1e+003 0 Persistence Time: 1.71e+003 hr
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