- 10 of 10 defined stereocentres
(3alpha,5beta,7alpha)-Cholestane-3,7,26,27-tetrol
C[C@H](CCCC(CO)CO)[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/c1-17(5-4-6-18(15-28)16-29)21-7-8-22-25-23(10-12-27(21,22)3)26(2)11-9-20(30)13-19(26)14-24(25)31/h17-25,28-31H,4-16H2,1-3H3/t17-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
KWZLHGRUZVXWLT-CFHOJGGSSA-N
CSID:129721, http://www.chemspider.com/Chemical-Structure.129721.html (accessed 08:31, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.12 (Adapted Stein & Brown method) Melting Pt (deg C): 236.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-015 (Modified Grain method) Subcooled liquid VP: 3.59E-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): 0.1549 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.123 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: 1.04E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.862E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -6.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.252 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) : 0.5847 Biowin6 (MITI Non-Linear Model): 0.0933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4257 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): 4.79E-011 Pa (3.59E-013 mm Hg) Log Koa (Koawin est ): 11.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+004 Octanol/air (Koa) model: 0.0439 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.778 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.1712 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.940 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 : 2.645E+005 Log Koc: 5.422 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 = 2.967 (BCF = 926.9) log Kow used: 4.76 (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: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.11 3.88 1000 Water 12.7 900 1000 Soil 70 1.8e+003 1000 Sediment 17.2 8.1e+003 0 Persistence Time: 1.39e+003 hr
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