3-Methylbutyl phenyl{[2-(1-pyrrolidinyl)ethyl]amino}acetate
CC(C)CCOC(=O)C(c1ccccc1)NCCN2CCCC2
InChI=1S/C19H30N2O2/c1-16(2)10-15-23-19(22)18(17-8-4-3-5-9-17)20-11-14-21-12-6-7-13-21/h3-5,8-9,16,18,20H,6-7,10-15H2,1-2H3
HKVGEMSALZULPM-UHFFFAOYSA-N
CSID:37408, http://www.chemspider.com/Chemical-Structure.37408.html (accessed 23:04, Apr 19, 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) = 3.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.25 (Adapted Stein & Brown method) Melting Pt (deg C): 138.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 108.1 log Kow used: 3.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1090.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.531E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.46 (KowWin est) Log Kaw used: -8.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8468 Biowin2 (Non-Linear Model) : 0.9627 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4273 (weeks-months) Biowin4 (Primary Survey Model) : 3.3774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3150 Biowin6 (MITI Non-Linear Model): 0.1324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8166 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): 0.00171 Pa (1.28E-005 mm Hg) Log Koa (Koawin est ): 11.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00176 Octanol/air (Koa) model: 0.171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0597 Mackay model : 0.123 Octanol/air (Koa) model: 0.932 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.0432 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.266E+004 Log Koc: 4.630 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.637E-003 L/mol-sec Kb Half-Life at pH 8: 2.876 years Kb Half-Life at pH 7: 28.760 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.964 (BCF = 92.12) log Kow used: 3.46 (estimated) Volatilization from Water: Henry LC: 1.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034E+007 hours (4.31E+005 days) Half-Life from Model Lake : 1.129E+008 hours (4.702E+006 days) Removal In Wastewater Treatment: Total removal: 12.15 percent Total biodegradation: 0.18 percent Total sludge adsorption: 11.98 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 0.000795 1.41 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.775 8.1e+003 0 Persistence Time: 1.82e+003 hr
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