Try beta.chemspider
- 4 of 7 defined stereocentres
(5alpha,17xi,20xi)-3-Acetoxy-4,4,14-trimethyl-7,11-dioxochol-8-en-24-oic acid
CC(CCC(=O)O)C1CC[C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(C4(C)C)OC(=O)C)C)C)C
InChI=1S/C29H42O6/c1-16(8-9-23(33)34)18-10-13-28(6)25-19(31)14-21-26(3,4)22(35-17(2)30)11-12-27(21,5)24(25)20(32)15-29(18,28)7/h16,18,21-22H,8-15H2,1-7H3,(H,33,34)/t16?,18?,21-,22?,27-,28-,29+/m0/s1
JIKRXLHICUVFAL-PCIHFJPFSA-N
CSID:9550097, http://www.chemspider.com/Chemical-Structure.9550097.html (accessed 22:23, Jun 15, 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) = 7.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.49 (Adapted Stein & Brown method) Melting Pt (deg C): 246.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-012 (Modified Grain method) Subcooled liquid VP: 3.83E-010 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): 0.0009369 log Kow used: 7.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.032E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.45 (KowWin est) Log Kaw used: -12.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0407 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7351 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1019 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5019 Biowin6 (MITI Non-Linear Model): 0.0599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1986 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): 5.11E-008 Pa (3.83E-010 mm Hg) Log Koa (Koawin est ): 20.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 58.7 Octanol/air (Koa) model: 5.68E+007 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 = 120.6866 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 4208 Log Koc: 3.624 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.45 (estimated) Volatilization from Water: Henry LC: 2.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.334E+011 hours (1.806E+010 days) Half-Life from Model Lake : 4.728E+012 hours (1.97E+011 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 1.05e-005 2.1 1000 Water 0.612 4.32e+003 1000 Soil 52.9 8.64e+003 1000 Sediment 46.5 3.89e+004 0 Persistence Time: 1.49e+004 hr
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