- 8 of 8 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 2-O-acetyl-beta-D-xylopyranoside
Cc1c2c3c(c(c1OC4C(C(C(CO4)O)O)OC(=O)C)O)C(CCC3C(CC2C=C(C)C)C)C
InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)25(24(20)31)34-27-26(33-16(6)28)23(30)19(29)11-32-27/h9,13-14,17-19,23,26-27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17+,18+,19+,23-,26+,27-/m0/s1
QFLGZTQAQOYMJR-DOIMYWIPSA-N
CSID:9191401, http://www.chemspider.com/Chemical-Structure.9191401.html (accessed 05:37, Mar 29, 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) = 4.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.39 (Adapted Stein & Brown method) Melting Pt (deg C): 248.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-016 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 0.07244 log Kow used: 4.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.833E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.86 (KowWin est) Log Kaw used: -16.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9067 Biowin2 (Non-Linear Model) : 0.9271 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3918 (weeks-months) Biowin4 (Primary Survey Model) : 3.5797 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3437 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0594 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): 2.81E-011 Pa (2.11E-013 mm Hg) Log Koa (Koawin est ): 21.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+005 Octanol/air (Koa) model: 7.48E+008 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 = 143.9688 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 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 : 642.3 Log Koc: 2.808 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.043 (BCF = 1103) log Kow used: 4.86 (estimated) Volatilization from Water: Henry LC: 5.81E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.198E+015 hours (9.157E+013 days) Half-Life from Model Lake : 2.397E+016 hours (9.989E+014 days) Removal In Wastewater Treatment: Total removal: 72.78 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.13 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 2.59e-005 0.471 1000 Water 8.78 900 1000 Soil 76.4 1.8e+003 1000 Sediment 14.8 8.1e+003 0 Persistence Time: 2.15e+003 hr
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