- 13 of 15 defined stereocentres
(1beta,2beta,3alpha,5alpha,6alpha,7beta,8xi,9xi,14beta,16beta,23R)-1,2,3,6,7,23-Hexahydroxy-16,23-cyclocholestan-15-one
C[C@@H]1C[C@@]([C@@H]2[C@H]1[C@]3(CCC4C([C@H]3C2=O)[C@H]([C@@H]([C@@H]5[C@@]4([C@@H]([C@@H]([C@H](C5)O)O)O)C)O)O)C)(CC(C)C)O
InChI=1S/C27H44O7/c1-11(2)9-27(34)10-12(3)17-19(27)23(32)18-16-13(6-7-25(17,18)4)26(5)14(20(29)22(16)31)8-15(28)21(30)24(26)33/h11-22,24,28-31,33-34H,6-10H2,1-5H3/t12-,13?,14-,15+,16?,17+,18+,19-,20-,21-,22-,24-,25-,26-,27-/m1/s1
DGXRPSIAVFYMOL-NFUSMCCKSA-N
CSID:65907, http://www.chemspider.com/Chemical-Structure.65907.html (accessed 11:02, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.37 (Adapted Stein & Brown method) Melting Pt (deg C): 276.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-019 (Modified Grain method) Subcooled liquid VP: 4.6E-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): 1205 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-015 atm-m3/mole Group Method: 1.02E-033 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.031E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -13.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7674 Biowin2 (Non-Linear Model) : 0.0208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2780 (weeks-months) Biowin4 (Primary Survey Model) : 3.3190 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6375 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4390 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): 6.13E-014 Pa (4.6E-016 mm Hg) Log Koa (Koawin est ): 13.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.89E+007 Octanol/air (Koa) model: 2.57 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.2522 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.333 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 : 4.823E+004 Log Koc: 4.683 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 = 0.500 (BCF = 3.162) log Kow used: -0.12 (estimated) Volatilization from Water: Henry LC: 1.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.252E+011 hours (3.022E+010 days) Half-Life from Model Lake : 7.911E+012 hours (3.296E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.175 2.67 1000 Water 51.9 900 1000 Soil 47.8 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 635 hr
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