Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(3-Furyl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.0~1,10~.0~2,7~.0~11,16~.0~11,20~]docosane-4,14,18-trione
C[C@@]12CC[C@H]3[C@@]4([C@@H]1CC(=O)O[C@H]2C5=COC=C5)C[C@H]6C(=O)C([C@H]7[C@@]3([C@]6(O4)O)COC(=O)C7)(C)C
InChI=1S/C26H30O8/c1-22(2)16-8-18(27)32-12-24(16)15-4-6-23(3)17(9-19(28)33-21(23)13-5-7-31-11-13)25(15)10-14(20(22)29)26(24,30)34-25/h5,7,11,14-17,21,30H,4,6,8-10,12H2,1-3H3/t14-,15+,16-,17+,21-,23+,24+,25+,26-/m0/s1
VIOKSDWKSSMHBF-MQELVVIJSA-N
CSID:8871029, http://www.chemspider.com/Chemical-Structure.8871029.html (accessed 13:14, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.23 (Adapted Stein & Brown method) Melting Pt (deg C): 265.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-016 (Modified Grain method) Subcooled liquid VP: 5.61E-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): 312.8 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.553E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -16.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.954 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3883 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3480 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8276 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6414 Biowin6 (MITI Non-Linear Model): 0.1345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1947 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): 7.48E-012 Pa (5.61E-014 mm Hg) Log Koa (Koawin est ): 17.954 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.01E+005 Octanol/air (Koa) model: 2.21E+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 = 147.1092 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.872 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 305.2 Log Koc: 2.485 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 = 0.254 (BCF = 1.794) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 4.73E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.685E+015 hours (1.119E+014 days) Half-Life from Model Lake : 2.929E+016 hours (1.22E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000103 1.75 1000 Water 43.2 4.32e+003 1000 Soil 56.7 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 1.83e+003 hr
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