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- Double-bond stereo
Methyl (2E,3E,5E,7E,9E)-11-(3a,6-dihydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl)-2-ethylidene-4,6,10-trimethyl-11-oxo-3,5,7,9-undecatetraenoate
C/C=C(\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)C1(C2C(CCO2)(NC1=O)O)O)/C(=O)OC
InChI=1S/C23H29NO7/c1-6-17(19(26)30-5)13-15(3)12-14(2)8-7-9-16(4)18(25)23(29)20-22(28,10-11-31-20)24-21(23)27/h6-9,12-13,20,28-29H,10-11H2,1-5H3,(H,24,27)/b8-7+,14-12+,15-13+,16-9+,17-6+
CKENYJFJGHNNLP-UUSOYACASA-N
CSID:4947357, http://www.chemspider.com/Chemical-Structure.4947357.html (accessed 01:57, Apr 26, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.23 (Adapted Stein & Brown method) Melting Pt (deg C): 259.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-017 (Modified Grain method) Subcooled liquid VP: 3.26E-014 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): 0.6222 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3749.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.039E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -15.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2181 Biowin2 (Non-Linear Model) : 0.0247 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8762 (months ) Biowin4 (Primary Survey Model) : 3.3208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2444 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9171 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): 4.35E-012 Pa (3.26E-014 mm Hg) Log Koa (Koawin est ): 19.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E+005 Octanol/air (Koa) model: 6.43E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 449.8652 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.119 Min Ozone Reaction: OVERALL Ozone Rate Constant = 40.625000 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 40.621 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 2.452 (BCF = 283.1) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.058E+014 hours (4.406E+012 days) Half-Life from Model Lake : 1.154E+015 hours (4.807E+013 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00199 0.31 1000 Water 9.48 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 3.54 1.3e+004 0 Persistence Time: 2.52e+003 hr
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