Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
Methyl (2E,3E,5E)-6-{(3S)-4,4-dimethyl-3-[(2-methyl-3-buten-2-yl)oxy]-3,4-dihydro-2H-1,5-benzodioxepin-7-yl}-4-methoxy-2-(methoxymethylene)-3-methyl-3,5-hexadienoate
C/C(=C(/C=C/c1ccc2c(c1)OC([C@H](CO2)OC(C)(C)C=C)(C)C)\OC)/C(=C\OC)/C(=O)OC
InChI=1S/C27H36O7/c1-10-26(3,4)34-24-17-32-22-14-12-19(15-23(22)33-27(24,5)6)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,24H,1,17H2,2-9H3/b13-11+,20-16+,21-18+/t24-/m0/s1
WJEHUVUPSLQNSI-GHJTYKTFSA-N
CSID:4977808, http://www.chemspider.com/Chemical-Structure.4977808.html (accessed 22:10, Jun 15, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.35 (Adapted Stein & Brown method) Melting Pt (deg C): 206.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-010 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 0.03131 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.995 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 : 8.73E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.727E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -9.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4494 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7285 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2130 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2773 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5208 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): 2.68E-006 Pa (2.01E-008 mm Hg) Log Koa (Koawin est ): 14.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12 Octanol/air (Koa) model: 140 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 426.5666 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.054 Min Ozone Reaction: OVERALL Ozone Rate Constant = 316.950012 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.207 Min Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 535.1 Log Koc: 2.728 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 = 3.388 (BCF = 2446) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 8.73E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.458E+008 hours (6.075E+006 days) Half-Life from Model Lake : 1.59E+009 hours (6.627E+007 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.000312 0.0758 1000 Water 2.93 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 27.7 3.89e+004 0 Persistence Time: 7.77e+003 hr
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