Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,5alpha,6beta)-3,5,6-Trihydroxycholestan-1-one
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C[C@@H](C4)O)C)O)O)C
InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)20-9-10-21-19-14-24(30)27(31)15-18(28)13-23(29)26(27,5)22(19)11-12-25(20,21)4/h16-22,24,28,30-31H,6-15H2,1-5H3/t17-,18+,19+,20-,21+,22+,24-,25-,26+,27+/m1/s1
NGKGCAWHVVDTNN-WBQNJBOJSA-N
CSID:10017711, http://www.chemspider.com/Chemical-Structure.10017711.html (accessed 20:07, Apr 25, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.11 (Adapted Stein & Brown method) Melting Pt (deg C): 224.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-014 (Modified Grain method) Subcooled liquid VP: 2.65E-012 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): 0.5424 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.014E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -8.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3131 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8997 (months ) Biowin4 (Primary Survey Model) : 2.9970 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3236 Biowin6 (MITI Non-Linear Model): 0.0195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5480 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): 3.53E-010 Pa (2.65E-012 mm Hg) Log Koa (Koawin est ): 12.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.49E+003 Octanol/air (Koa) model: 1.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4406 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 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 : 1.044E+004 Log Koc: 4.019 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 = 2.488 (BCF = 307.4) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 8.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+007 hours (6.187E+005 days) Half-Life from Model Lake : 1.62E+008 hours (6.75E+006 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0563 2.41 1000 Water 12.4 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 5.23 1.3e+004 0 Persistence Time: 1.81e+003 hr
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