Try beta.chemspider
- 11 of 11 defined stereocentres
Methyl (1S,2R,3R,4S,5S,8R,9S,10R,13R,15S,16S)-3,4,10-trihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.0~2,8~.0~5,9~.0~8,13~.0~17,21~]docosa-17,21-diene-5-carboxylate
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)O)([C@H]([C@@H]([C@@H]5[C@]2(C=C6C1=CC(=O)O6)C)O)O)C(=O)OC
InChI=1S/C23H26O10/c1-8-9-4-13(24)32-11(9)6-21(2)10(8)5-12-22-7-31-23(20(29)30-3,18(27)14(25)16(21)22)17(22)15(26)19(28)33-12/h4,6,8,10,12,14-18,25-27H,5,7H2,1-3H3/t8-,10+,12-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1
NPWJHTWCKHUSAM-KLBQZTJOSA-N
CSID:10355313, http://www.chemspider.com/Chemical-Structure.10355313.html (accessed 15:46, May 11, 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) = -1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.03 (Adapted Stein & Brown method) Melting Pt (deg C): 282.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.61E-019 (Modified Grain method) Subcooled liquid VP: 1.83E-016 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): 6.193e+004 log Kow used: -1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.564E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.99 (KowWin est) Log Kaw used: -12.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6270 Biowin2 (Non-Linear Model) : 0.9688 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4327 (weeks-months) Biowin4 (Primary Survey Model) : 3.7857 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2079 Biowin6 (MITI Non-Linear Model): 0.5420 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1798 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): 2.44E-014 Pa (1.83E-016 mm Hg) Log Koa (Koawin est ): 10.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E+008 Octanol/air (Koa) model: 0.0175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.584 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.8396 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.798 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 91.74 Log Koc: 1.963 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.99 (estimated) Volatilization from Water: Henry LC: 3.5E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.597E+011 hours (1.499E+010 days) Half-Life from Model Lake : 3.924E+012 hours (1.635E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0899 1.22 1000 Water 53 900 1000 Soil 46.8 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 611 hr
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