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- Double-bond stereo
Methyl (2E,3Z,5E)-6-(4-chloro-3-methoxyphenyl)-2-(methoxymethylene)-3-methyl-3,5-hexadienoate
C/C(=C/C=C/c1ccc(c(c1)OC)Cl)/C(=C\OC)/C(=O)OC
InChI=1S/C17H19ClO4/c1-12(14(11-20-2)17(19)22-4)6-5-7-13-8-9-15(18)16(10-13)21-3/h5-11H,1-4H3/b7-5+,12-6-,14-11+
ZDIQYKMDNQULMX-PJUQCDRASA-N
CSID:4945320, http://www.chemspider.com/Chemical-Structure.4945320.html (accessed 18:27, Apr 25, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.50 (Adapted Stein & Brown method) Melting Pt (deg C): 122.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-006 (Modified Grain method) Subcooled liquid VP: 1.67E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.414 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.317E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -5.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3702 Biowin2 (Non-Linear Model) : 0.3336 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3527 (weeks-months) Biowin4 (Primary Survey Model) : 3.5130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3495 Biowin6 (MITI Non-Linear Model): 0.0574 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3722 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): 0.00223 Pa (1.67E-005 mm Hg) Log Koa (Koawin est ): 10.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00135 Octanol/air (Koa) model: 0.00402 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0464 Mackay model : 0.0973 Octanol/air (Koa) model: 0.243 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.0242 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 64.055000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.763 Min Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1011 Log Koc: 3.005 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.730 (BCF = 537.3) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 4.21E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.499E+004 hours (1041 days) Half-Life from Model Lake : 2.727E+005 hours (1.136E+004 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0126 0.321 1000 Water 15.3 900 1000 Soil 74.4 1.8e+003 1000 Sediment 10.3 8.1e+003 0 Persistence Time: 1.19e+003 hr
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