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2-Chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide
CCCOCCN(c1c(cccc1CC)CC)C(=O)CCl
InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
YLPGTOIOYRQOHV-UHFFFAOYSA-N
CSID:82747, http://www.chemspider.com/Chemical-Structure.82747.html (accessed 08:40, May 4, 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) = 4.29 Log Kow (Exper. database match) = 4.08 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.99 (Adapted Stein & Brown method) Melting Pt (deg C): 152.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-006 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 135 @ 0.001 mm Hg deg C VP (exp database): 9.97E-07 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.43 log Kow used: 4.08 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.586 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-009 atm-m3/mole Group Method: Incomplete Exper Database: 8.00E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.797E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (exp database) Log Kaw used: -6.485 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4598 Biowin2 (Non-Linear Model) : 0.0544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1243 (months ) Biowin4 (Primary Survey Model) : 3.3558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0751 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6423 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): 0.000133 Pa (9.97E-007 mm Hg) Log Koa (Koawin est ): 10.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0226 Octanol/air (Koa) model: 0.00902 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.449 Mackay model : 0.644 Octanol/air (Koa) model: 0.419 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.7533 E-12 cm3/molecule-sec Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1159 Log Koc: 3.064 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.442 (BCF = 276.4) log Kow used: 4.08 (expkow database) Volatilization from Water: Henry LC: 8E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.292E+005 hours (5385 days) Half-Life from Model Lake : 1.41E+006 hours (5.875E+004 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.0289 4.96 1000 Water 9.45 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 3.45 1.3e+004 0 Persistence Time: 2.53e+003 hr
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