- Double-bond stereo
(Z)-(3-Chloro-2,6-dimethoxyphenyl)(ethoxyimino)methyl benzoate
CCO/N=C(/c1c(ccc(c1OC)Cl)OC)\OC(=O)c2ccccc2
InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17-
BZMIHNKNQJJVRO-JZJYNLBNSA-N
CSID:4786250, http://www.chemspider.com/Chemical-Structure.4786250.html (accessed 05:16, Jun 8, 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) = 4.20 Log Kow (Exper. database match) = 3.73 Exper. Ref: Saito,H et al. (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.92 (Adapted Stein & Brown method) Melting Pt (deg C): 163.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-007 (Modified Grain method) MP (exp database): 73 deg C VP (exp database): 3.38E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.01E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.334 log Kow used: 3.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 30 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.049226 mg/L Wat Sol (Exper. database match) = 30.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-010 atm-m3/mole Group Method: Incomplete Exper Database: 5.39E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.858E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (exp database) Log Kaw used: -5.657 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9580 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2346 (months ) Biowin4 (Primary Survey Model) : 3.5456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4784 Biowin6 (MITI Non-Linear Model): 0.1448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2991 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): 0.00135 Pa (1.01E-005 mm Hg) Log Koa (Koawin est ): 9.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00223 Octanol/air (Koa) model: 0.000598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0745 Mackay model : 0.151 Octanol/air (Koa) model: 0.0457 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.8413 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.478 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.958E+004 Log Koc: 4.471 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.877E-002 L/mol-sec Kb Half-Life at pH 8: 1.170 years Kb Half-Life at pH 7: 11.700 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.172 (BCF = 148.6) log Kow used: 3.73 (expkow database) Volatilization from Water: Henry LC: 5.39E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.072E+004 hours (863.3 days) Half-Life from Model Lake : 2.262E+005 hours (9425 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0632 2.96 1000 Water 12.8 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 1.96 1.3e+004 0 Persistence Time: 1.82e+003 hr
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