Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta,5alpha,6alpha)-Cholesta-8(14),24-diene-3,5,6-triol
O[C@H]3C/C2=C1\CC[C@H]([C@H](C)CC\C=C(/C)C)[C@@]1(C)CC[C@@H]2[C@]4(CC[C@H](O)C[C@]34O)C
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h7,18-19,21,23-24,28-30H,6,8-16H2,1-5H3/t18-,19+,21-,23+,24+,25-,26-,27+/m1/s1
UKAKIXQJHXUJBH-LZMFKRQASA-N
CSID:9699306, http://www.chemspider.com/Chemical-Structure.9699306.html (accessed 02:33, Jul 4, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.03 (Adapted Stein & Brown method) Melting Pt (deg C): 215.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method) Subcooled liquid VP: 1.13E-011 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): 0.01354 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.012 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.251E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -4.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3149 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9620 (months ) Biowin4 (Primary Survey Model) : 3.0452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2617 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2886 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 11.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 0.031 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.712 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.6514 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.209 Min Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 Min Reaction With Nitrate Radicals May Be Important! 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 : 1.104E+005 Log Koc: 5.043 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 = 4.034 (BCF = 1.083e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 2.74E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4364 hours (181.8 days) Half-Life from Model Lake : 4.778E+004 hours (1991 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.00276 0.231 1000 Water 2.6 1.44e+003 1000 Soil 35.2 2.88e+003 1000 Sediment 62.2 1.3e+004 0 Persistence Time: 3.97e+003 hr
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