Try beta.chemspider
- 1 of 9 defined stereocentres
(5alpha,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-Cholestane-3,5-diol
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC[C@@]4(C3(CCC(C4)O)C)O)C
InChI=1S/C27H48O2/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h18-24,28-29H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25?,26?,27-/m1/s1
YGJKELZDRWFHOR-WTBGWTIISA-N
CSID:2103673, http://www.chemspider.com/Chemical-Structure.2103673.html (accessed 23:48, 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) = 7.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.03 (Adapted Stein & Brown method) Melting Pt (deg C): 186.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-011 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 0.0007201 log Kow used: 7.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.099821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-006 atm-m3/mole Group Method: 4.25E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.033E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.73 (KowWin est) Log Kaw used: -3.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1618 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8285 (months ) Biowin4 (Primary Survey Model) : 2.9330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1609 Biowin6 (MITI Non-Linear Model): 0.0135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5683 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 11.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 0.0547 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.814 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.3954 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.593E+004 Log Koc: 4.819 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 = 3.813 (BCF = 6498) log Kow used: 7.73 (estimated) Volatilization from Water: Henry LC: 5.89E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 202 hours (8.417 days) Half-Life from Model Lake : 2373 hours (98.85 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0385 5.09 1000 Water 1.37 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 66.1 1.3e+004 0 Persistence Time: 4.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight