2-(Diethylamino)ethyl 3-amino-2-butoxybenzoate
CCCCOc1c(cccc1N)C(=O)OCCN(CC)CC
InChI=1S/C17H28N2O3/c1-4-7-12-21-16-14(9-8-10-15(16)18)17(20)22-13-11-19(5-2)6-3/h8-10H,4-7,11-13,18H2,1-3H3
LJQWYEFHNLTPBZ-UHFFFAOYSA-N
CSID:18160, http://www.chemspider.com/Chemical-Structure.18160.html (accessed 07:35, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.21 (Adapted Stein & Brown method) Melting Pt (deg C): 152.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-007 (Modified Grain method) Subcooled liquid VP: 5.87E-006 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): 105.8 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.955 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 : 1.97E-012 atm-m3/mole Group Method: 1.14E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.124E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -10.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5762 Biowin2 (Non-Linear Model) : 0.9353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5083 (weeks-months) Biowin4 (Primary Survey Model) : 3.5815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4628 Biowin6 (MITI Non-Linear Model): 0.2227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8275 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): 0.000783 Pa (5.87E-006 mm Hg) Log Koa (Koawin est ): 13.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00383 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.122 Mackay model : 0.235 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.6184 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.990 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1500 Log Koc: 3.176 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.026 (BCF = 106.1) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.14E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.019E+007 hours (3.758E+006 days) Half-Life from Model Lake : 9.839E+008 hours (4.1E+007 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 9.84e-005 1.98 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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