- 13 of 13 defined stereocentres
(2beta,3beta,5alpha,22R,23R)-2,3,5,22,23-Pentahydroxystigmastan-6-one
CC(C)[C@H](CC)[C@@H](O)[C@H](O)[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC(=O)[C@@]2(O)C[C@@H](O)[C@@H](O)C[C@]12C
InChI=1S/C29H50O6/c1-7-17(15(2)3)26(34)25(33)16(4)19-8-9-20-18-12-24(32)29(35)14-23(31)22(30)13-28(29,6)21(18)10-11-27(19,20)5/h15-23,25-26,30-31,33-35H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22-,23+,25+,26+,27+,28+,29-/m0/s1
DOTQRQYPYYYGJF-GCMKGSNRSA-N
CSID:8895358, http://www.chemspider.com/Chemical-Structure.8895358.html (accessed 08:05, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.73 (Adapted Stein & Brown method) Melting Pt (deg C): 262.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-017 (Modified Grain method) Subcooled liquid VP: 4.75E-015 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): 0.6597 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 895.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.26E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.164E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -7.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6020 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0869 (months ) Biowin4 (Primary Survey Model) : 3.1692 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2168 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9115 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): 6.33E-013 Pa (4.75E-015 mm Hg) Log Koa (Koawin est ): 11.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74E+006 Octanol/air (Koa) model: 0.0282 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.693 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.9416 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.529 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9.195E+004 Log Koc: 4.964 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 = 2.068 (BCF = 116.8) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 8.26E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.577E+006 hours (6.569E+004 days) Half-Life from Model Lake : 1.72E+007 hours (7.166E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0717 3.06 1000 Water 13.4 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 1.44 1.3e+004 0 Persistence Time: 1.74e+003 hr
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