- 9 of 9 defined stereocentres
(1S,3S,7S,9aR)-6-Hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl 4-O-acetyl-6-deoxy-alpha-L-galactopyranoside
C[C@H]1CC[C@@H]2[C@H](C[C@H](C3=C(C(=C(C1=C23)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)C)O)O)C)C=C(C)C)C
InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)26(23(20)30)35-28-25(32)24(31)27(16(6)33-28)34-17(7)29/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3/t13-,14-,16-,18+,19+,24-,25-,27+,28-/m0/s1
ATSLYOOWNWXAIQ-LMOSSBFFSA-N
CSID:9926854, http://www.chemspider.com/Chemical-Structure.9926854.html (accessed 20:36, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.63 (Adapted Stein & Brown method) Melting Pt (deg C): 252.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-016 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.02593 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.516E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -16.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9000 Biowin2 (Non-Linear Model) : 0.9125 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3608 (weeks-months) Biowin4 (Primary Survey Model) : 3.5595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2951 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1393 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): 1.52E-011 Pa (1.14E-013 mm Hg) Log Koa (Koawin est ): 21.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+005 Octanol/air (Koa) model: 1.48E+009 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 = 151.6841 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.846 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 1062 Log Koc: 3.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.364 (BCF = 2313) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 7.72E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.678E+015 hours (6.992E+013 days) Half-Life from Model Lake : 1.831E+016 hours (7.628E+014 days) Removal In Wastewater Treatment: Total removal: 84.79 percent Total biodegradation: 0.72 percent Total sludge adsorption: 84.07 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 5.59e-005 0.464 1000 Water 6.67 900 1000 Soil 65.8 1.8e+003 1000 Sediment 27.6 8.1e+003 0 Persistence Time: 2.49e+003 hr
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