3-(Diethylamino)-2,2-dimethylpropyl 4-aminobenzoate
CCN(CC)CC(C)(C)COC(=O)c1ccc(cc1)N
InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
OWQIUQKMMPDHQQ-UHFFFAOYSA-N
CSID:6909, http://www.chemspider.com/Chemical-Structure.6909.html (accessed 14:07, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.96 (Adapted Stein & Brown method) Melting Pt (deg C): 126.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-006 (Modified Grain method) Subcooled liquid VP: 4.18E-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): 230.5 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 198.08 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 : 3.33E-011 atm-m3/mole Group Method: 1.77E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.484E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -8.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1662 Biowin2 (Non-Linear Model) : 0.0619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1223 (months ) Biowin4 (Primary Survey Model) : 3.1252 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2849 Biowin6 (MITI Non-Linear Model): 0.0790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2750 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): 0.00557 Pa (4.18E-005 mm Hg) Log Koa (Koawin est ): 12.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000538 Octanol/air (Koa) model: 0.404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0191 Mackay model : 0.0413 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3621 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1412 Log Koc: 3.150 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.934E-004 L/mol-sec Kb Half-Life at pH 8: 27.682 years Kb Half-Life at pH 7: 276.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.878 (BCF = 75.52) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.77E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.519E+007 hours (2.3E+006 days) Half-Life from Model Lake : 6.021E+008 hours (2.509E+007 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 8.81e-005 1.95 1000 Water 9.52 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.562 1.3e+004 0 Persistence Time: 2.79e+003 hr
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