- 10 of 12 defined stereocentres
(3alpha,5beta,7alpha)-Cholestane-3,7,24,26-tetrol
C[C@H](CCC(C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI=1S/C27H48O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h16-25,28-31H,5-15H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1
KOHAQNVGTABZFS-ZUMVMERMSA-N
CSID:4447287, http://www.chemspider.com/Chemical-Structure.4447287.html (accessed 12:49, Apr 19, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.37 (Adapted Stein & Brown method) Melting Pt (deg C): 231.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.87E-015 (Modified Grain method) Subcooled liquid VP: 8.21E-013 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): 0.179 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-009 atm-m3/mole Group Method: 1.73E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.563E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -6.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8067 Biowin2 (Non-Linear Model) : 0.1027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4498 (weeks-months) Biowin4 (Primary Survey Model) : 3.4286 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4356 Biowin6 (MITI Non-Linear Model): 0.0387 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7231 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): 1.09E-010 Pa (8.21E-013 mm Hg) Log Koa (Koawin est ): 11.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.74E+004 Octanol/air (Koa) model: 0.0373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.749 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.5020 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.821 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 : 2.263E+005 Log Koc: 5.355 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 = 2.910 (BCF = 813.7) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 7.87E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+005 hours (6478 days) Half-Life from Model Lake : 1.696E+006 hours (7.067E+004 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.107 3.64 1000 Water 13.2 900 1000 Soil 71.4 1.8e+003 1000 Sediment 15.2 8.1e+003 0 Persistence Time: 1.35e+003 hr
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