- Double-bond stereo
Methyl (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetate
Cc1ccccc1OCc2ccccc2/C(=N\OC)/C(=O)OC
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+
ZOTBXTZVPHCKPN-HTXNQAPBSA-N
CSID:4813314, http://www.chemspider.com/Chemical-Structure.4813314.html (accessed 11:13, Nov 30, 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) = 5.88 Log Kow (Exper. database match) = 3.40 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.17 (Adapted Stein & Brown method) Melting Pt (deg C): 137.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method) MP (exp database): 99 deg C VP (exp database): 1.72E-08 mm Hg at 20 deg C Subcooled liquid VP: 9.28E-008 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.8 log Kow used: 3.40 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099188 mg/L Wat Sol (Exper. database match) = 2.00 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-008 atm-m3/mole Group Method: Incomplete Exper Database: 3.55E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.059E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (exp database) Log Kaw used: -6.838 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9591 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5139 (weeks-months) Biowin4 (Primary Survey Model) : 3.6332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3712 Biowin6 (MITI Non-Linear Model): 0.1723 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1157 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): 1.24E-005 Pa (9.28E-008 mm Hg) Log Koa (Koawin est ): 10.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.242 Octanol/air (Koa) model: 0.00425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 0.254 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.2488 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.071E+004 Log Koc: 4.610 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.918 (BCF = 82.79) log Kow used: 3.40 (expkow database) Volatilization from Water: Henry LC: 3.55E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.92E+005 hours (1.216E+004 days) Half-Life from Model Lake : 3.185E+006 hours (1.327E+005 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.0252 6.71 1000 Water 12.4 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.707 8.1e+003 0 Persistence Time: 1.72e+003 hr
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