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- 4 of 9 defined stereocentres
(1S,3R,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-deoxyhexopyranoside
C\C(C)=C/[C@H]4C[C@H](C)[C@H]3CC[C@H](C)c2c(O)c(OC1OC(C)C(O)C(O)C1O)c(C)c4c23
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-GYUOCFJLSA-N
Date of deprecation: 10:09, Aug 26, 2015 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.69 (Adapted Stein & Brown method) Melting Pt (deg C): 254.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-017 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.1013 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.662 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.556E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -15.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1302 Biowin2 (Non-Linear Model) : 0.8866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3824 (weeks-months) Biowin4 (Primary Survey Model) : 3.4247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2822 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0253 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): 2.6E-012 Pa (1.95E-014 mm Hg) Log Koa (Koawin est ): 20.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15E+006 Octanol/air (Koa) model: 2.92E+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 = 357.3586 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.550 Min 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 : 4625 Log Koc: 3.665 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 = 3.077 (BCF = 1194) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.67E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.409E+013 hours (3.087E+012 days) Half-Life from Model Lake : 8.082E+014 hours (3.368E+013 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.00483 0.338 1000 Water 10.2 900 1000 Soil 70.7 1.8e+003 1000 Sediment 19.1 8.1e+003 0 Persistence Time: 1.75e+003 hr
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