- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (2E,3S,4S,5E)-4-methoxy-2-(methoxymethylene)-6-(4-methoxyphenyl)-3-methyl-5-hexenoate
C[C@H]([C@H](/C=C/c1ccc(cc1)OC)OC)/C(=C\OC)/C(=O)OC
InChI=1S/C18H24O5/c1-13(16(12-20-2)18(19)23-5)17(22-4)11-8-14-6-9-15(21-3)10-7-14/h6-13,17H,1-5H3/b11-8+,16-12+/t13-,17-/m0/s1
PGQAMCDKTUKRQA-JDKRGPGZSA-N
CSID:4943720, http://www.chemspider.com/Chemical-Structure.4943720.html (accessed 11:48, Apr 19, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.06 (Adapted Stein & Brown method) Melting Pt (deg C): 110.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-006 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 22.85 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 340.91 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 : 9.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.564E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -7.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2064 Biowin2 (Non-Linear Model) : 0.1119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5559 (weeks-months) Biowin4 (Primary Survey Model) : 3.6721 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2530 Biowin6 (MITI Non-Linear Model): 0.0627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6604 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): 0.00376 Pa (2.82E-005 mm Hg) Log Koa (Koawin est ): 10.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000798 Octanol/air (Koa) model: 0.00713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.028 Mackay model : 0.06 Octanol/air (Koa) model: 0.363 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.9724 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.5724 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.894 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.512499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 19.337500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.198 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.422 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.3 Log Koc: 2.027 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 = 1.654 (BCF = 45.04) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 9.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.085E+006 hours (4.52E+004 days) Half-Life from Model Lake : 1.184E+007 hours (4.931E+005 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00653 1.02 1000 Water 13.6 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.353 8.1e+003 0 Persistence Time: 1.62e+003 hr
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