- 10 of 10 defined stereocentres
(2beta,3beta,5beta,11alpha)-2,3,11,14,20,25-Hexahydroxycholest-7-en-6-one
CC(C)(O)CCC[C@](C)(O)[C@H]3CC[C@@]2(O)C/1=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\1[C@H](O)C[C@@]23C
InChI=1S/C27H44O7/c1-23(2,32)8-6-9-26(5,33)21-7-10-27(34)16-12-17(28)15-11-18(29)19(30)13-24(15,3)22(16)20(31)14-25(21,27)4/h12,15,18-22,29-34H,6-11,13-14H2,1-5H3/t15-,18+,19-,20+,21-,22+,24-,25+,26-,27+/m0/s1
ZETXKEIWBPSFMF-XFJPLMDYSA-N
CSID:9267191, http://www.chemspider.com/Chemical-Structure.9267191.html (accessed 11:05, Mar 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.71 (Adapted Stein & Brown method) Melting Pt (deg C): 271.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-018 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 353.1 log Kow used: 0.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6074e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.030E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -13.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0821 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5512 Biowin6 (MITI Non-Linear Model): 0.0244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5854 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): 1.55E-013 Pa (1.16E-015 mm Hg) Log Koa (Koawin est ): 13.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+007 Octanol/air (Koa) model: 8.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1759 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 3.616E+004 Log Koc: 4.558 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: 0.50 (estimated) Volatilization from Water: Henry LC: 2.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.782E+011 hours (2.409E+010 days) Half-Life from Model Lake : 6.308E+012 hours (2.628E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.073 1.65 1000 Water 57 4.32e+003 1000 Soil 42.8 8.64e+003 1000 Sediment 0.116 3.89e+004 0 Persistence Time: 989 hr
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