2-(Diethylamino)ethyl 3-amino-4-propoxybenzoate
CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
KCLANYCVBBTKTO-UHFFFAOYSA-N
CSID:4766, http://www.chemspider.com/Chemical-Structure.4766.html (accessed 11:55, Mar 29, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.61 (Adapted Stein & Brown method) Melting Pt (deg C): 144.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-007 (Modified Grain method) Subcooled liquid VP: 1.12E-005 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): 335.6 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-012 atm-m3/mole Group Method: 8.10E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.941E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -10.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4745 Biowin2 (Non-Linear Model) : 0.7362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2409 (months ) Biowin4 (Primary Survey Model) : 3.3327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4551 Biowin6 (MITI Non-Linear Model): 0.2185 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5358 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): 0.00149 Pa (1.12E-005 mm Hg) Log Koa (Koawin est ): 13.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00201 Octanol/air (Koa) model: 4.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0677 Mackay model : 0.138 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.7178 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 796.5 Log Koc: 2.901 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.494E-002 L/mol-sec Kb Half-Life at pH 8: 1.470 years Kb Half-Life at pH 7: 14.703 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.648 (BCF = 44.44) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 8.1E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.24E+008 hours (5.168E+006 days) Half-Life from Model Lake : 1.353E+009 hours (5.637E+007 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 4.44e-005 2.01 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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