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Ethyl 4-(dipentylamino)-4-oxobutanoate
CCCCCN(CCCCC)C(=O)CCC(=O)OCC
InChI=1S/C16H31NO3/c1-4-7-9-13-17(14-10-8-5-2)15(18)11-12-16(19)20-6-3/h4-14H2,1-3H3
PCCBJWJLYTUNAH-UHFFFAOYSA-N
CSID:214677, http://www.chemspider.com/Chemical-Structure.214677.html (accessed 23:48, Jun 5, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.90 (Adapted Stein & Brown method) Melting Pt (deg C): 119.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-006 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 6.111 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.153E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -7.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2128 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2511 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4085 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8782 Biowin6 (MITI Non-Linear Model): 0.9169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1482 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00591 Pa (4.43E-005 mm Hg) Log Koa (Koawin est ): 11.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000508 Octanol/air (Koa) model: 0.0257 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.018 Mackay model : 0.039 Octanol/air (Koa) model: 0.673 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3572 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2434 Log Koc: 3.386 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.465E-002 L/mol-sec Kb Half-Life at pH 8: 179.673 days Kb Half-Life at pH 7: 4.919 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.354 (BCF = 226.1) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 2.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.537E+005 hours (1.891E+004 days) Half-Life from Model Lake : 4.95E+006 hours (2.063E+005 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0606 7.06 1000 Water 18.4 208 1000 Soil 80.1 416 1000 Sediment 1.41 1.87e+003 0 Persistence Time: 454 hr
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