- 11 of 11 defined stereocentres
(1alpha,3beta,4alpha,5alpha,9beta)-1,3,24-Trihydroxy-4,14-dimethyl-24-oxo-9,19-cyclocholane-4-carboxylic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H]([C@@]5(C)C(=O)O)O)O)C)C
InChI=1S/C27H42O6/c1-15(5-8-21(30)31)16-9-10-24(3)17-6-7-18-25(4,22(32)33)19(28)13-20(29)27(18)14-26(17,27)12-11-23(16,24)2/h15-20,28-29H,5-14H2,1-4H3,(H,30,31)(H,32,33)/t15-,16-,17+,18+,19+,20+,23-,24+,25+,26+,27-/m1/s1
PLBUBUFCNAFBIN-IQPYMKAHSA-N
CSID:8965549, http://www.chemspider.com/Chemical-Structure.8965549.html (accessed 08:54, Apr 18, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.35 (Adapted Stein & Brown method) Melting Pt (deg C): 257.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-016 (Modified Grain method) Subcooled liquid VP: 5.07E-014 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): 0.5308 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.5621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.15E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.697E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -14.477 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0705 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1654 (months ) Biowin4 (Primary Survey Model) : 3.4431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6283 Biowin6 (MITI Non-Linear Model): 0.0776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3910 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): 6.76E-012 Pa (5.07E-014 mm Hg) Log Koa (Koawin est ): 18.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44E+005 Octanol/air (Koa) model: 1.89E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.1768 E-12 cm3/molecule-sec Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.780 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 : 9418 Log Koc: 3.974 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 = 0.500 (BCF = 3.162) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 8.15E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.545E+013 hours (6.438E+011 days) Half-Life from Model Lake : 1.686E+014 hours (7.023E+012 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0101 5.56 1000 Water 8.18 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.55 1.3e+004 0 Persistence Time: 2.9e+003 hr
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