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- 12 of 12 defined stereocentres
(3alpha,5beta,7alpha,12alpha,24R)-Cholestane-3,7,12,24,26,27-hexol
C[C@H](CC[C@H](C(CO)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
DIPHJTHZUWDJIK-JPLAUYQNSA-N
CSID:145073, http://www.chemspider.com/Chemical-Structure.145073.html (accessed 21:06, Jan 14, 2025)
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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.17 (Adapted Stein & Brown method) Melting Pt (deg C): 269.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-018 (Modified Grain method) Subcooled liquid VP: 1.65E-015 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): 5.77 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49935 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-011 atm-m3/mole Group Method: 3.79E-029 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.655E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -9.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1089 Biowin2 (Non-Linear Model) : 0.4046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6990 (weeks-months) Biowin4 (Primary Survey Model) : 3.6414 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7044 Biowin6 (MITI Non-Linear Model): 0.1106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1926 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): 2.2E-013 Pa (1.65E-015 mm Hg) Log Koa (Koawin est ): 12.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+007 Octanol/air (Koa) model: 0.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1702 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.525 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 : 7.32E+005 Log Koc: 5.865 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 = 1.368 (BCF = 23.34) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.207E+008 hours (5.03E+006 days) Half-Life from Model Lake : 1.317E+009 hours (5.487E+007 days) Removal In Wastewater Treatment: Total removal: 3.77 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 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 0.117 3.05 1000 Water 20.1 900 1000 Soil 79.5 1.8e+003 1000 Sediment 0.237 8.1e+003 0 Persistence Time: 1.06e+003 hr
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