Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol
C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1
BWMFRQKICHXLSH-FIRPSQKQSA-N
CSID:9232889, http://www.chemspider.com/Chemical-Structure.9232889.html (accessed 16:25, May 23, 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) = -1.03 Log Kow (Exper. database match) = 0.27 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.37 (Adapted Stein & Brown method) Melting Pt (deg C): 219.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-014 (Modified Grain method) Subcooled liquid VP: 6.48E-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): 2735 log Kow used: 0.27 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-012 atm-m3/mole Group Method: 1.20E-030 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.714E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.27 (exp database) Log Kaw used: -10.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1277 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7997 (months ) Biowin4 (Primary Survey Model) : 2.9344 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6064 Biowin6 (MITI Non-Linear Model): 0.0642 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1184 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): 8.64E-010 Pa (6.48E-012 mm Hg) Log Koa (Koawin est ): 10.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E+003 Octanol/air (Koa) model: 0.00771 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.381 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.3744 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.346 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 : 6608 Log Koc: 3.820 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: 0.27 (expkow database) Volatilization from Water: Henry LC: 1.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.772E+008 hours (3.238E+007 days) Half-Life from Model Lake : 8.479E+009 hours (3.533E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.139 2.69 1000 Water 53.6 1.44e+003 1000 Soil 46.2 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 783 hr
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