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- Double-bond stereo
Methyl (2E,3E,5E)-6-{4,4-dimethyl-3-[(3-methyl-2-buten-1-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-2-(methoxymethylene)-3-methyl-3,5-hexadienoate
CC(=CCOC1COc2ccc(cc2OC1(C)C)/C=C/C=C(\C)/C(=C\OC)/C(=O)OC)C
InChI=1S/C26H34O6/c1-18(2)13-14-30-24-17-31-22-12-11-20(15-23(22)32-26(24,4)5)10-8-9-19(3)21(16-28-6)25(27)29-7/h8-13,15-16,24H,14,17H2,1-7H3/b10-8+,19-9+,21-16+
CGBAOGDKJZIWTF-FBNXVDBVSA-N
CSID:20144566, http://www.chemspider.com/Chemical-Structure.20144566.html (accessed 01:30, Apr 27, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.32 (Adapted Stein & Brown method) Melting Pt (deg C): 193.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-010 (Modified Grain method) Subcooled liquid VP: 4.05E-008 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): 0.1538 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.69 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 : 7.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.612E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -6.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8623 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1146 (months ) Biowin4 (Primary Survey Model) : 3.2458 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0533 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5551 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): 5.4E-006 Pa (4.05E-008 mm Hg) Log Koa (Koawin est ): 11.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.556 Octanol/air (Koa) model: 0.0434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.776 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 527.7557 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.592 Min Ozone Reaction: OVERALL Ozone Rate Constant = 74.685005 E-17 cm3/molecule-sec Half-Life = 0.015 Days (at 7E11 mol/cm3) Half-Life = 22.096 Min Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.2 Log Koc: 2.108 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 = 2.936 (BCF = 863.9) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 7.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.694E+005 hours (7059 days) Half-Life from Model Lake : 1.848E+006 hours (7.702E+004 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.0051 0.21 1000 Water 10.7 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 17.5 1.3e+004 0 Persistence Time: 1.95e+003 hr
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