Try beta.chemspider
- 11 of 11 defined stereocentres
(3alpha,5alpha,7alpha,12alpha)-26,27-Epoxycholestane-3,7,12-triol
C[C@H](CCCC1COC1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C27H46O4/c1-16(5-4-6-17-14-31-15-17)20-7-8-21-25-22(13-24(30)27(20,21)3)26(2)10-9-19(28)11-18(26)12-23(25)29/h16-25,28-30H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
UHVWHYLAKWRVGN-BBBUMGABSA-N
CSID:163680, http://www.chemspider.com/Chemical-Structure.163680.html (accessed 12:16, May 9, 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) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.32 (Adapted Stein & Brown method) Melting Pt (deg C): 224.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-014 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 0.1526 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-010 atm-m3/mole Group Method: 1.86E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.046E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -8.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3016 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2856 (weeks-months) Biowin4 (Primary Survey Model) : 3.2924 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4275 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7430 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): 3.47E-010 Pa (2.6E-012 mm Hg) Log Koa (Koawin est ): 13.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+003 Octanol/air (Koa) model: 3.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8477 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.892 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 : 1.451E+004 Log Koc: 4.162 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 = 2.984 (BCF = 964.3) log Kow used: 4.78 (estimated) Volatilization from Water: Henry LC: 1.05E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+007 hours (4.844E+005 days) Half-Life from Model Lake : 1.268E+008 hours (5.284E+006 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.107 3.78 1000 Water 12.6 900 1000 Soil 69.4 1.8e+003 1000 Sediment 17.8 8.1e+003 0 Persistence Time: 1.4e+003 hr
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