Try beta.chemspider
- 9 of 13 defined stereocentres
(4aS,4bS,7S,10aS)-7-[(1R)-1,2-Dihydroxyethyl]-1,4a,7,9-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-2-phenanthrenyl D-glucopyranoside
CC1C[C@H]2C(C(CC[C@@]2([C@H]3C1=C[C@@](CC3)(C)[C@H](CO)O)C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI=1S/C26H44O8/c1-13-9-17-14(2)18(33-24-23(32)22(31)21(30)19(11-27)34-24)6-8-26(17,4)16-5-7-25(3,10-15(13)16)20(29)12-28/h10,13-14,16-24,27-32H,5-9,11-12H2,1-4H3/t13?,14?,16-,17+,18?,19-,20+,21-,22+,23-,24?,25+,26-/m1/s1
OJRJAOXVGPMJAP-XOQGPCJVSA-N
CSID:2300857, http://www.chemspider.com/Chemical-Structure.2300857.html (accessed 22:28, Apr 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.34 (Adapted Stein & Brown method) Melting Pt (deg C): 281.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.05E-019 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 60.74 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3127e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.202E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -13.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4066 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6464 (weeks-months) Biowin4 (Primary Survey Model) : 3.5989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6544 Biowin6 (MITI Non-Linear Model): 0.0163 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2615 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): 2.79E-014 Pa (2.09E-016 mm Hg) Log Koa (Koawin est ): 15.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+008 Octanol/air (Koa) model: 348 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 = 201.0136 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3496 Log Koc: 3.544 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 = 0.355 (BCF = 2.263) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 4.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.19E+012 hours (1.329E+011 days) Half-Life from Model Lake : 3.48E+013 hours (1.45E+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 0.0618 0.951 1000 Water 42.3 900 1000 Soil 57.5 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 701 hr
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