- Double-bond stereo
- 6 of 6 defined stereocentres
Methyl (1R,2E,4S,5R,9R,11S,12S)-1-hydroxy-5-isopropyl-8,12-dimethyl-11-{[(2E)-3-(1-methyl-1H-imidazol-4-yl)-2-propenoyl]oxy}-15-oxatricyclo[10.2.1.0~4,9~]pentadeca-2,7,13-triene-2-carboxylate
CC1=CC[C@@H]([C@@H]/2[C@H]1C[C@@H]([C@@]3(C=C[C@@](O3)(/C(=C2)/C(=O)OC)O)C)OC(=O)/C=C/c4cn(cn4)C)C(C)C
InChI=1S/C28H36N2O6/c1-17(2)20-9-7-18(3)21-14-24(35-25(31)10-8-19-15-30(5)16-29-19)27(4)11-12-28(33,36-27)23(13-22(20)21)26(32)34-6/h7-8,10-13,15-17,20-22,24,33H,9,14H2,1-6H3/b10-8+,23-13-/t20-,21+,22-,24+,27+,28-/m1/s1
VHZOZCRALQEBDG-BEMXCNERSA-N
CSID:4586055, http://www.chemspider.com/Chemical-Structure.4586055.html (accessed 05:40, Jun 2, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.17 (Adapted Stein & Brown method) Melting Pt (deg C): 253.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-015 (Modified Grain method) Subcooled liquid VP: 3.72E-013 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): 0.05454 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.450E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -13.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1443 Biowin2 (Non-Linear Model) : 0.0595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9492 (months ) Biowin4 (Primary Survey Model) : 3.2726 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1535 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1034 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): 4.96E-011 Pa (3.72E-013 mm Hg) Log Koa (Koawin est ): 18.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.05E+004 Octanol/air (Koa) model: 1.26E+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 = 256.5317 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 259.1917 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 30.020 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.712 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 45.362499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 46.412498 E-17 cm3/molecule-sec [Trans-] Half-Life = 36.379 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 35.556 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1867 Log Koc: 3.271 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.332E-003 L/mol-sec Kb Half-Life at pH 8: 9.417 years Kb Half-Life at pH 7: 94.172 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.033 (BCF = 1078) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 3.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.883E+012 hours (1.618E+011 days) Half-Life from Model Lake : 4.236E+013 hours (1.765E+012 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.00341 0.378 1000 Water 7.97 1.44e+003 1000 Soil 74.6 2.88e+003 1000 Sediment 17.5 1.3e+004 0 Persistence Time: 2.68e+003 hr
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