4-(Diethylamino)benzoic acid
CCN(CC)c1ccc(cc1)C(=O)O
InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
LNYTUARMNSFFBE-UHFFFAOYSA-N
CSID:71793, http://www.chemspider.com/Chemical-Structure.71793.html (accessed 11:41, Apr 18, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.44 (Adapted Stein & Brown method) Melting Pt (deg C): 100.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.23E-005 (Modified Grain method) Subcooled liquid VP: 0.0005 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): 121.4 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.933E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -6.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6271 Biowin2 (Non-Linear Model) : 0.6140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6052 (weeks-months) Biowin4 (Primary Survey Model) : 3.2887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5619 Biowin6 (MITI Non-Linear Model): 0.4826 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4621 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): 0.0667 Pa (0.0005 mm Hg) Log Koa (Koawin est ): 9.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E-005 Octanol/air (Koa) model: 0.00212 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00162 Mackay model : 0.00359 Octanol/air (Koa) model: 0.145 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.4920 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.771 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0026 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.2 Log Koc: 1.401 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 = 0.500 (BCF = 3.162) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 3.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.677E+005 hours (1.116E+004 days) Half-Life from Model Lake : 2.921E+006 hours (1.217E+005 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0202 3.54 1000 Water 13.6 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.331 8.1e+003 0 Persistence Time: 1.63e+003 hr
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