Try beta.chemspider
- 8 of 10 defined stereocentres
(3beta,6beta,13beta)-3,5,6,9,16-Pentahydroxygrayanotoxan-14-yl butyrate
CCCC(=O)OC1[C@@H]2CC[C@@]3(C1(C[C@H]([C@]4([C@H]([C@H]3C)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O)O
InChI=1S/C24H40O7/c1-6-7-18(27)31-19-14-8-9-23(29)13(2)15-10-16(25)20(3,4)24(15,30)17(26)11-22(19,23)12-21(14,5)28/h13-17,19,25-26,28-30H,6-12H2,1-5H3/t13-,14+,15+,16+,17-,19?,21-,22?,23-,24+/m1/s1
AMDZTSQTMOXNAW-OIYQQEBYSA-N
CSID:2329340, http://www.chemspider.com/Chemical-Structure.2329340.html (accessed 19:00, Jul 6, 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) = 0.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.26 (Adapted Stein & Brown method) Melting Pt (deg C): 234.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-015 (Modified Grain method) Subcooled liquid VP: 5.22E-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): 261.7 log Kow used: 0.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-013 atm-m3/mole Group Method: 7.73E-029 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.358E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.95 (KowWin est) Log Kaw used: -11.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.118 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1098 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6251 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9327 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6797 Biowin6 (MITI Non-Linear Model): 0.0846 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1069 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): 6.96E-011 Pa (5.22E-013 mm Hg) Log Koa (Koawin est ): 12.118 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E+004 Octanol/air (Koa) model: 0.322 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.9407 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.626 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6598 Log Koc: 3.819 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.95 (estimated) Volatilization from Water: Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.403E+009 hours (3.085E+008 days) Half-Life from Model Lake : 8.076E+010 hours (3.365E+009 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.117 3.25 1000 Water 52.7 4.32e+003 1000 Soil 47.1 8.64e+003 1000 Sediment 0.113 3.89e+004 0 Persistence Time: 1.1e+003 hr
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