Try beta.chemspider
- 9 of 10 defined stereocentres
(3beta,6beta)-3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propionate
CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O
InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1
UVIOAKNWFGGRCJ-SZLBESSXSA-N
CSID:147088, http://www.chemspider.com/Chemical-Structure.147088.html (accessed 09:10, Jun 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) = 0.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.65 (Adapted Stein & Brown method) Melting Pt (deg C): 229.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.14E-015 (Modified Grain method) Subcooled liquid VP: 1.27E-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): 841.9 log Kow used: 0.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-013 atm-m3/mole Group Method: 5.48E-029 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.427E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.46 (KowWin est) Log Kaw used: -11.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.752 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1165 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6561 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9530 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6720 Biowin6 (MITI Non-Linear Model): 0.0827 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1329 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): 1.69E-010 Pa (1.27E-012 mm Hg) Log Koa (Koawin est ): 11.752 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+004 Octanol/air (Koa) model: 0.139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.917 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1222 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.393 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 : 3454 Log Koc: 3.538 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec Kb Half-Life at pH 8: 315.342 days Kb Half-Life at pH 7: 8.634 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.46 (estimated) Volatilization from Water: Henry LC: 1.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.674E+009 hours (4.031E+008 days) Half-Life from Model Lake : 1.055E+011 hours (4.397E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.104 2.79 1000 Water 56.4 4.32e+003 1000 Soil 43.4 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 1.04e+003 hr
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