- 9 of 9 defined stereocentres
(3beta,5alpha,15beta,25R)-Cholest-8(14)-ene-3,15,26-triol
C[C@H](CCC[C@@H](C)[C@H]1C[C@H](C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)CO
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)23-15-24(30)25-21-9-8-19-14-20(29)10-12-26(19,3)22(21)11-13-27(23,25)4/h17-20,22-24,28-30H,5-16H2,1-4H3/t17-,18-,19+,20+,22+,23-,24-,26+,27-/m1/s1
AEICTKLHPYUJKJ-FUCZZUMBSA-N
CSID:112543, http://www.chemspider.com/Chemical-Structure.112543.html (accessed 02:23, Mar 29, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.98 (Adapted Stein & Brown method) Melting Pt (deg C): 221.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-014 (Modified Grain method) Subcooled liquid VP: 4.93E-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): 0.01033 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.112E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6566 Biowin2 (Non-Linear Model) : 0.0461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3296 (weeks-months) Biowin4 (Primary Survey Model) : 3.3252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4033 Biowin6 (MITI Non-Linear Model): 0.0517 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): 6.57E-010 Pa (4.93E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.7986 E-12 cm3/molecule-sec Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 1.103E+005 Log Koc: 5.042 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 = 4.129 (BCF = 1.346e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.11E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.673E+008 hours (2.364E+007 days) Half-Life from Model Lake : 6.188E+009 hours (2.579E+008 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.0186 1.13 1000 Water 3.13 900 1000 Soil 33.2 1.8e+003 1000 Sediment 63.7 8.1e+003 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight