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2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(isopropoxymethyl)acetamide
CCc1cccc(c1N(COC(C)C)C(=O)CCl)C
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-12(4)15(13)17(14(18)9-16)10-19-11(2)3/h6-8,11H,5,9-10H2,1-4H3
KZNDFYDURHAESM-UHFFFAOYSA-N
CSID:146492, http://www.chemspider.com/Chemical-Structure.146492.html (accessed 15:19, May 21, 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) = 3.79 Log Kow (Exper. database match) = 3.50 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.78 (Adapted Stein & Brown method) Melting Pt (deg C): 136.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method) MP (exp database): 21.6 deg C BP (exp database): >243 @ 760 mm Hg deg C VP (exp database): 3.00E-05 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 15.63 log Kow used: 3.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 184 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 227.63 mg/L Wat Sol (Exper. database match) = 184.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-008 atm-m3/mole Group Method: Incomplete Exper Database: 6.09E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.184E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (exp database) Log Kaw used: -5.604 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4732 Biowin2 (Non-Linear Model) : 0.0789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1862 (months ) Biowin4 (Primary Survey Model) : 3.3963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0568 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1361 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): 0.004 Pa (3E-005 mm Hg) Log Koa (Koawin est ): 9.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00075 Octanol/air (Koa) model: 0.000312 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0264 Mackay model : 0.0566 Octanol/air (Koa) model: 0.0243 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.5752 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 272.7 Log Koc: 2.436 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 = 1.995 (BCF = 98.86) log Kow used: 3.50 (expkow database) Volatilization from Water: Henry LC: 6.09E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.62E+004 hours (674.9 days) Half-Life from Model Lake : 1.768E+005 hours (7368 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 0.0895 4.62 1000 Water 12.9 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 1.11 1.3e+004 0 Persistence Time: 1.85e+003 hr
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