- Double-bond stereo
- 11 of 11 defined stereocentres
(4R,5R,6R,6aS,9S,9aE,10aR)-5-Hydroxy-9-(hydroxymethyl)-3-isopropyl-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl alpha-D-glucopyranoside
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)C)CO
InChI=1S/C26H42O8/c1-12(2)15-7-8-26(4)9-17-14(10-27)5-6-16(17)13(3)20(29)24(19(15)26)34-25-23(32)22(31)21(30)18(11-28)33-25/h9,12-14,16,18,20-25,27-32H,5-8,10-11H2,1-4H3/b17-9-/t13-,14-,16+,18-,20-,21-,22+,23-,24-,25-,26-/m1/s1
FQPATHNUIPAADA-BXJVKJQWSA-N
CSID:4444725, http://www.chemspider.com/Chemical-Structure.4444725.html (accessed 20:35, Mar 28, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.35 (Adapted Stein & Brown method) Melting Pt (deg C): 285.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-019 (Modified Grain method) Subcooled liquid VP: 1.02E-016 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): 61.53 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4852e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.362E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -13.694 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5915 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8630 (weeks ) Biowin4 (Primary Survey Model) : 3.7552 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5731 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1927 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.36E-014 Pa (1.02E-016 mm Hg) Log Koa (Koawin est ): 15.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+008 Octanol/air (Koa) model: 291 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 = 300.8144 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.601 Min Ozone Reaction: OVERALL Ozone Rate Constant = 96.118752 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.169 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 : 2538 Log Koc: 3.404 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 = 0.361 (BCF = 2.298) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 4.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.598E+012 hours (1.083E+011 days) Half-Life from Model Lake : 2.835E+013 hours (1.181E+012 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0263 0.214 1000 Water 39.1 360 1000 Soil 60.7 720 1000 Sediment 0.0879 3.24e+003 0 Persistence Time: 387 hr
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