Try beta.chemspider
- 13 of 13 defined stereocentres
(3beta,5beta,6beta,15alpha,16beta,25S)-Cholestane-3,6,15,16,26-pentol
O[C@@H]4C[C@@H]3[C@]([C@@H]2[C@H]([C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H](C)CCC[C@H](C)CO)[C@@]1(C)CC2)C[C@H]3O)(C)CC4
InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20-,21+,22-,23+,24+,25+,26+,27+/m0/s1
LOHYQIICSUGJLE-LUJQLSOCSA-N
CSID:8497106, http://www.chemspider.com/Chemical-Structure.8497106.html (accessed 16:52, May 21, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.35 (Adapted Stein & Brown method) Melting Pt (deg C): 250.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-016 (Modified Grain method) Subcooled liquid VP: 3.73E-014 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): 2.922 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1234.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-010 atm-m3/mole Group Method: 3.30E-024 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.670E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -7.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9578 Biowin2 (Non-Linear Model) : 0.2181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5744 (weeks-months) Biowin4 (Primary Survey Model) : 3.5350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6347 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0796 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): 4.97E-012 Pa (3.73E-014 mm Hg) Log Koa (Koawin est ): 11.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E+005 Octanol/air (Koa) model: 0.0294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.702 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1227 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.755 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 : 3.82E+005 Log Koc: 5.582 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 = 1.726 (BCF = 53.21) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 2.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.325E+006 hours (1.802E+005 days) Half-Life from Model Lake : 4.719E+007 hours (1.966E+006 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.124 3.51 1000 Water 17.7 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.565 8.1e+003 0 Persistence Time: 1.13e+003 hr
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