2-(Diethylamino)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CCN(CC)CCOC(=O)C(C)(C)Oc1ccc(cc1)Cl
InChI=1S/C16H24ClNO3/c1-5-18(6-2)11-12-20-15(19)16(3,4)21-14-9-7-13(17)8-10-14/h7-10H,5-6,11-12H2,1-4H3
DRCMJIIVYYIUMC-UHFFFAOYSA-N
CSID:166219, http://www.chemspider.com/Chemical-Structure.166219.html (accessed 22:24, Jun 9, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.14 (Adapted Stein & Brown method) Melting Pt (deg C): 119.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-006 (Modified Grain method) Subcooled liquid VP: 8E-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): 57.9 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.498 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 : 8.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.661E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -6.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3326 Biowin2 (Non-Linear Model) : 0.2532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9142 (months ) Biowin4 (Primary Survey Model) : 3.0943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5386 Biowin6 (MITI Non-Linear Model): 0.2407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2215 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): 0.0107 Pa (8E-005 mm Hg) Log Koa (Koawin est ): 10.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000281 Octanol/air (Koa) model: 0.00476 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0101 Mackay model : 0.022 Octanol/air (Koa) model: 0.276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.4597 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.241 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3590 Log Koc: 3.555 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.743E-003 L/mol-sec Kb Half-Life at pH 8: 2.837 years Kb Half-Life at pH 7: 28.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.233 (BCF = 171.1) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 8.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.274E+005 hours (5309 days) Half-Life from Model Lake : 1.39E+006 hours (5.793E+004 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.0248 2.48 1000 Water 10.5 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.27e+003 hr
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