Try beta.chemspider
- 9 of 9 defined stereocentres
(3alpha,5alpha,16alpha)-17-Hydroxy-16-methyl-20-oxopregnan-3-yl benzoate
C[C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@@]4([C@H]3CC[C@@]2([C@]1(C(=O)C)O)C)C)OC(=O)c5ccccc5
InChI=1S/C29H40O4/c1-18-16-25-23-11-10-21-17-22(33-26(31)20-8-6-5-7-9-20)12-14-27(21,3)24(23)13-15-28(25,4)29(18,32)19(2)30/h5-9,18,21-25,32H,10-17H2,1-4H3/t18-,21+,22-,23-,24+,25+,27+,28+,29+/m1/s1
ILGNRIAATVOZEW-KNRJNSNVSA-N
CSID:17467826, http://www.chemspider.com/Chemical-Structure.17467826.html (accessed 18:55, Jul 6, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.54 (Adapted Stein & Brown method) Melting Pt (deg C): 219.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.63E-013 (Modified Grain method) Subcooled liquid VP: 6.7E-011 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): 0.02059 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072892 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.629E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -5.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2894 Biowin2 (Non-Linear Model) : 0.0406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7023 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9460 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6873 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): 8.93E-009 Pa (6.7E-011 mm Hg) Log Koa (Koawin est ): 12.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 336 Octanol/air (Koa) model: 0.372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.1097 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.459 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 : 7.03E+004 Log Koc: 4.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.126 (BCF = 1.338e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.152E+004 hours (1730 days) Half-Life from Model Lake : 4.532E+005 hours (1.888E+004 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.0229 6.92 1000 Water 1.16 4.32e+003 1000 Soil 47.6 8.64e+003 1000 Sediment 51.2 3.89e+004 0 Persistence Time: 1.04e+004 hr
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