2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CCc1cccc(c1N(COCC)C(=O)CCl)C
InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
VTNQPKFIQCLBDU-UHFFFAOYSA-N
CSID:1911, http://www.chemspider.com/Chemical-Structure.1911.html (accessed 09:36, Sep 22, 2023)
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) = 3.37 Log Kow (Exper. database match) = 3.03 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.17 (Adapted Stein & Brown method) Melting Pt (deg C): 128.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method) MP (exp database): < 0 deg C BP (exp database): 162 @ 7 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 47.36 log Kow used: 3.03 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 223 mg/L (25 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 444.62 mg/L Wat Sol (Exper. database match) = 223.00 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.099E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (exp database) Log Kaw used: -6.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4799 Biowin2 (Non-Linear Model) : 0.0946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2172 (months ) Biowin4 (Primary Survey Model) : 3.4165 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1982 Biowin6 (MITI Non-Linear Model): 0.0372 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8647 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): 0.00373 Pa (2.8E-005 mm Hg) Log Koa (Koawin est ): 9.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000804 Octanol/air (Koa) model: 0.000288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0282 Mackay model : 0.0604 Octanol/air (Koa) model: 0.0226 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.5801 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 176.4 Log Koc: 2.246 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 = 1.633 (BCF = 42.96) log Kow used: 3.03 (expkow database) Volatilization from Water: Henry LC: 2.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.312E+004 hours (1797 days) Half-Life from Model Lake : 4.706E+005 hours (1.961E+004 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 0.0645 5.18 1000 Water 12.9 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.348 1.3e+004 0 Persistence Time: 2.03e+003 hr
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