- Double-bond stereo
- 2 of 2 defined stereocentres
Methyl (2E,3S,4S,5E)-4-methoxy-2-(methoxymethylene)-3-methyl-6-phenyl-5-hexenoate
C[C@H]([C@H](/C=C/c1ccccc1)OC)/C(=C\OC)/C(=O)OC
InChI=1S/C17H22O4/c1-13(15(12-19-2)17(18)21-4)16(20-3)11-10-14-8-6-5-7-9-14/h5-13,16H,1-4H3/b11-10+,15-12+/t13-,16-/m0/s1
COBDENJOXQSLKO-NKAAJRRHSA-N
CSID:4943167, http://www.chemspider.com/Chemical-Structure.4943167.html (accessed 21:48, Apr 17, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.41 (Adapted Stein & Brown method) Melting Pt (deg C): 80.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-005 (Modified Grain method) Subcooled liquid VP: 0.000104 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): 40.17 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 656.58 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 : 1.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.929E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -6.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2169 Biowin2 (Non-Linear Model) : 0.1096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7024 (weeks-months) Biowin4 (Primary Survey Model) : 3.6432 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1549 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6361 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): 0.0139 Pa (0.000104 mm Hg) Log Koa (Koawin est ): 9.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000216 Octanol/air (Koa) model: 0.000352 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00775 Mackay model : 0.017 Octanol/air (Koa) model: 0.0274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.7588 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 124.3588 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.099 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.032 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): 0.0124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149.4 Log Koc: 2.174 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 = 1.591 (BCF = 39.02) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.121E+004 hours (2550 days) Half-Life from Model Lake : 6.679E+005 hours (2.783E+004 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.0364 1.1 1000 Water 17.7 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.386 8.1e+003 0 Persistence Time: 1.16e+003 hr
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