Try beta.chemspider
- Double-bond stereo
- 6 of 8 defined stereocentres
2-{(2R,10R,11S,12S,14S,15R)-12-Hydroxy-10,14-dimethyl-7-oxo-17-[(1E)-1-propen-1-yl]-16,18-dioxapentacyclo[13.3.2.0~1,14~.0~2,11~.0~5,10~]icos-5-en-15-yl}-2-oxoethyl acetate
C/C=C/C1O[C@@]2(CCC3([C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)O)C)O1)C(=O)COC(=O)C
InChI=1S/C27H36O7/c1-5-6-22-33-26-11-12-27(34-22,21(31)15-32-16(2)28)25(26,4)14-20(30)23-19(26)8-7-17-13-18(29)9-10-24(17,23)3/h5-6,13,19-20,22-23,30H,7-12,14-15H2,1-4H3/b6-5+/t19-,20+,22?,23-,24+,25+,26?,27+/m1/s1
AKOXWWDBTJVZFQ-NZIBIKPMSA-N
CSID:4952658, http://www.chemspider.com/Chemical-Structure.4952658.html (accessed 17:10, May 16, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.10 (Adapted Stein & Brown method) Melting Pt (deg C): 236.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-014 (Modified Grain method) Subcooled liquid VP: 4.98E-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): 1.57 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.030E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -14.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.185 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5613 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5442 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5775 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6897 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): 6.64E-010 Pa (4.98E-012 mm Hg) Log Koa (Koawin est ): 18.185 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E+003 Octanol/air (Koa) model: 3.76E+005 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 = 182.3969 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 189.9969 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.676 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (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 : 19.64 Log Koc: 1.293 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.315 (BCF = 206.7) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.57E+012 hours (3.987E+011 days) Half-Life from Model Lake : 1.044E+014 hours (4.35E+012 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 6.28e-005 0.817 1000 Water 4.15 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.44 3.89e+004 0 Persistence Time: 8e+003 hr
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