Try beta.chemspider
- 6 of 8 defined stereocentres
(3alpha,9xi,14xi,16alpha)-17-Hydroxy-16-methyl-20-oxopregn-5-en-3-yl acetate
C[C@@H]1CC2[C@@H]3CC=C4C[C@@H](CC[C@@]4(C3CC[C@@]2([C@]1(C(=O)C)O)C)C)OC(=O)C
InChI=1S/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18-,19-,20?,21?,22+,23+,24+/m1/s1
PBWPIBBLWBUSGM-ZKBWWEFPSA-N
CSID:17466924, http://www.chemspider.com/Chemical-Structure.17466924.html (accessed 22:52, Apr 23, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.88 (Adapted Stein & Brown method) Melting Pt (deg C): 187.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 8.09E-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): 1.07 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.740E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -5.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1918 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8219 (months ) Biowin4 (Primary Survey Model) : 3.0336 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4291 Biowin6 (MITI Non-Linear Model): 0.0439 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5009 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): 1.08E-006 Pa (8.09E-009 mm Hg) Log Koa (Koawin est ): 9.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.78 Octanol/air (Koa) model: 0.00206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.141 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.7228 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3014 Log Koc: 3.479 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.940 (BCF = 871.6) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 1.57E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7353 hours (306.4 days) Half-Life from Model Lake : 8.038E+004 hours (3349 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.0307 1.38 1000 Water 10.4 1.44e+003 1000 Soil 72.1 2.88e+003 1000 Sediment 17.4 1.3e+004 0 Persistence Time: 2.01e+003 hr
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