Try beta.chemspider
- 11 of 11 defined stereocentres
(3alpha,5beta,7alpha,12alpha)-24-Oxocholane-3,7,12-triyl triformate
C[C@H](CCC=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)OC=O)C)OC=O)OC=O)C
InChI=1S/C27H40O7/c1-17(5-4-10-28)20-6-7-21-25-22(13-24(34-16-31)27(20,21)3)26(2)9-8-19(32-14-29)11-18(26)12-23(25)33-15-30/h10,14-25H,4-9,11-13H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
ZTRYXNAUTGXGCK-XJZYBRFWSA-N
CSID:118854, http://www.chemspider.com/Chemical-Structure.118854.html (accessed 03:30, Jul 27, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.83 (Adapted Stein & Brown method) Melting Pt (deg C): 189.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-009 (Modified Grain method) Subcooled liquid VP: 7.02E-008 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): 0.2455 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1558 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-011 atm-m3/mole Group Method: 1.12E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.423E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -8.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9600 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1646 (months ) Biowin4 (Primary Survey Model) : 3.7367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1591 Biowin6 (MITI Non-Linear Model): 0.7472 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0713 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): 9.36E-006 Pa (7.02E-008 mm Hg) Log Koa (Koawin est ): 12.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.321 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.9520 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.13E+005 Log Koc: 5.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.109E+001 L/mol-sec Kb Half-Life at pH 8: 17.357 hours Kb Half-Life at pH 7: 7.232 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.559 (BCF = 362.1) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 1.12E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.141E+010 hours (4.755E+008 days) Half-Life from Model Lake : 1.245E+011 hours (5.188E+009 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 8.68e-006 3.78 1000 Water 8.17 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 2.99e+003 hr
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