- 11 of 11 defined stereocentres
(2beta,3beta,5beta,22R,23S)-2,3,14,20,22,23,25-Heptahydroxycholest-7-en-6-one
CC(C)(O)C[C@H](O)[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@]12C
InChI=1S/C27H44O8/c1-23(2,33)12-20(31)22(32)26(5,34)21-7-9-27(35)15-10-17(28)16-11-18(29)19(30)13-24(16,3)14(15)6-8-25(21,27)4/h10,14,16,18-22,29-35H,6-9,11-13H2,1-5H3/t14-,16-,18+,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1
SLAXZVJCSMNNPH-MLXSIWSOSA-N
CSID:9246237, http://www.chemspider.com/Chemical-Structure.9246237.html (accessed 09:11, Nov 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, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.78 (Adapted Stein & Brown method) Melting Pt (deg C): 284.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-019 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 1785 log Kow used: -0.44 (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: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.601E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -14.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2332 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6584 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4719 Biowin6 (MITI Non-Linear Model): 0.0211 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9958 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-014 Pa (1.16E-016 mm Hg) Log Koa (Koawin est ): 14.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+008 Octanol/air (Koa) model: 26.8 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 = 172.6868 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 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 : 6.053E+004 Log Koc: 4.782 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: -0.44 (estimated) Volatilization from Water: Henry LC: 8.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+013 hours (6.687E+011 days) Half-Life from Model Lake : 1.751E+014 hours (7.295E+012 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 0.065 1.4 1000 Water 59.1 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 955 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight