2-[Ethyl(2-hydroxyethyl)amino]ethyl 2,2-diphenylpropanoate
CCN(CCO)CCOC(=O)C(C)(c1ccccc1)c2ccccc2
InChI=1S/C21H27NO3/c1-3-22(14-16-23)15-17-25-20(24)21(2,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,23H,3,14-17H2,1-2H3
ZWVMSGKORONRLT-UHFFFAOYSA-N
CSID:116307, http://www.chemspider.com/Chemical-Structure.116307.html (accessed 04:17, Mar 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.40 (Adapted Stein & Brown method) Melting Pt (deg C): 170.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-010 (Modified Grain method) Subcooled liquid VP: 8.96E-009 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): 91.67 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.552 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 : 6.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -11.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7849 Biowin2 (Non-Linear Model) : 0.9530 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3219 (weeks-months) Biowin4 (Primary Survey Model) : 3.2819 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5141 Biowin6 (MITI Non-Linear Model): 0.2821 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8155 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): 1.19E-006 Pa (8.96E-009 mm Hg) Log Koa (Koawin est ): 14.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51 Octanol/air (Koa) model: 224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.9793 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.157 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7394 Log Koc: 3.869 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.552E-004 L/mol-sec Kb Half-Life at pH 8: 61.829 years Kb Half-Life at pH 7: 618.289 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.255 (BCF = 17.99) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 6.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.68E+010 hours (7E+008 days) Half-Life from Model Lake : 1.833E+011 hours (7.636E+009 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 5.66e-005 2.31 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.645 8.1e+003 0 Persistence Time: 1.83e+003 hr
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