Try beta.chemspider
- 3 of 8 defined stereocentres
5,13-Dihydroxytaxa-4(20),11-diene-2,9,10-triyl triacetate
CC1=C2[C@@]([C@H](C([C@H]3[C@](C(C2OC(=O)C)OC(=O)C)(CCC(C3=C)O)C)OC(=O)C)CC1O)(C)C
InChI=1S/C26H38O8/c1-12-18(30)9-10-26(8)21(12)22(32-14(3)27)17-11-19(31)13(2)20(25(17,6)7)23(33-15(4)28)24(26)34-16(5)29/h17-19,21-24,30-31H,1,9-11H2,2-8H3/t17-,18?,19?,21-,22?,23?,24?,26+/m0/s1
ZHOHEGNIMUDUCA-OYGCKLONSA-N
CSID:21374745, http://www.chemspider.com/Chemical-Structure.21374745.html (accessed 10:34, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.72 (Adapted Stein & Brown method) Melting Pt (deg C): 217.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-013 (Modified Grain method) Subcooled liquid VP: 1.22E-011 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): 0.3924 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.505 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -11.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9918 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4579 (weeks-months) Biowin4 (Primary Survey Model) : 3.7962 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9386 Biowin6 (MITI Non-Linear Model): 0.2406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1608 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 15.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 2.15E+003 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 = 203.1420 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 89.924995 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.351 Min 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 : 926.4 Log Koc: 2.967 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.721E-002 L/mol-sec Kb Half-Life at pH 8: 82.523 days Kb Half-Life at pH 7: 2.259 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.364 (BCF = 231.1) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 2.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.797E+010 hours (1.999E+009 days) Half-Life from Model Lake : 5.233E+011 hours (2.181E+010 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.00694 0.246 1000 Water 14.9 900 1000 Soil 81.7 1.8e+003 1000 Sediment 3.37 8.1e+003 0 Persistence Time: 1.28e+003 hr
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