- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (2E,3E,5E,7E,9E)-2-ethylidene-11-[(3aS,6S,6aR)-3a-hydroxy-5-oxohexahydro-2H-furo[3,2-b]pyrrol-6-yl]-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)[C@@H]1[C@@H]2[C@@](CCO2)(NC1=O)O)/C(=O)OC
InChI=1S/C23H29NO6/c1-6-17(22(27)29-5)13-15(3)12-14(2)8-7-9-16(4)19(25)18-20-23(28,10-11-30-20)24-21(18)26/h6-9,12-13,18,20,28H,10-11H2,1-5H3,(H,24,26)/b8-7+,14-12+,15-13+,16-9+,17-6+/t18-,20-,23+/m1/s1
UOPODNWYGYPLAE-IOAWLMGGSA-N
CSID:4946188, http://www.chemspider.com/Chemical-Structure.4946188.html (accessed 15:14, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.07 (Adapted Stein & Brown method) Melting Pt (deg C): 246.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.04E-015 (Modified Grain method) Subcooled liquid VP: 1.03E-012 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): 4.48 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1995.6 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 : 7.37E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.930E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -17.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4096 Biowin2 (Non-Linear Model) : 0.1511 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1237 (months ) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2368 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5434 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): 1.37E-010 Pa (1.03E-012 mm Hg) Log Koa (Koawin est ): 20.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+004 Octanol/air (Koa) model: 1.32E+008 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 = 450.5842 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.091 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 : 72 Log Koc: 1.857 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 = 1.769 (BCF = 58.77) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 7.37E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.619E+016 hours (6.747E+014 days) Half-Life from Model Lake : 1.767E+017 hours (7.36E+015 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 5.21e-007 0.309 1000 Water 9.89 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 2.76e+003 hr
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