- 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 6-deoxy-alpha-L-galactopyranoside
O(c1c(O)c3c2c(c1C)[C@H](\C=C(/C)C)C[C@H](C)[C@H]2CC[C@@H]3C)[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C
InChI=1S/C26H38O6/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)25(22(18)28)32-26-24(30)23(29)21(27)15(6)31-26/h9,12-13,15-17,21,23-24,26-30H,7-8,10H2,1-6H3/t12-,13-,15-,16+,17+,21+,23+,24-,26-/m0/s1
LIAAPIYLHKRUNZ-ADEZWYPRSA-N
CSID:9560212, http://www.chemspider.com/Chemical-Structure.9560212.html (accessed 22:44, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.95 (Adapted Stein & Brown method) Melting Pt (deg C): 247.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-016 (Modified Grain method) Subcooled liquid VP: 6.13E-014 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): 0.1076 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.281E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -15.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9045 Biowin2 (Non-Linear Model) : 0.4948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4735 (weeks-months) Biowin4 (Primary Survey Model) : 3.5206 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2371 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1798 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): 8.17E-012 Pa (6.13E-014 mm Hg) Log Koa (Koawin est ): 20.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.67E+005 Octanol/air (Koa) model: 3.74E+007 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 = 157.3585 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.816 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 : 3926 Log Koc: 3.594 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 = 3.048 (BCF = 1116) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 1.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.041E+014 hours (4.337E+012 days) Half-Life from Model Lake : 1.136E+015 hours (4.731E+013 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.00163 0.459 1000 Water 9.14 900 1000 Soil 75.1 1.8e+003 1000 Sediment 15.7 8.1e+003 0 Persistence Time: 2.03e+003 hr
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