Try beta.chemspider
- 6 of 6 defined stereocentres
(3alpha,9beta,13alpha,14beta)-3-Hydroxy-16-methylpregna-5,16-dien-20-one
CC1=C([C@@]2(CC[C@@H]3[C@H]([C@H]2C1)CC=C4[C@@]3(CC[C@H](C4)O)C)C)C(=O)C
InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,16-19,24H,6-12H2,1-4H3/t16-,17-,18-,19-,21+,22-/m1/s1
WYOKDIKHIXWWOC-UFLNNZOMSA-N
CSID:1399991, http://www.chemspider.com/Chemical-Structure.1399991.html (accessed 05:11, Jun 5, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.29 (Adapted Stein & Brown method) Melting Pt (deg C): 164.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-009 (Modified Grain method) Subcooled liquid VP: 7.03E-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): 2.942 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.820E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -6.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3889 Biowin2 (Non-Linear Model) : 0.0117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1865 (months ) Biowin4 (Primary Survey Model) : 3.1741 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3447 Biowin6 (MITI Non-Linear Model): 0.0440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1656 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): 9.37E-006 Pa (7.03E-008 mm Hg) Log Koa (Koawin est ): 11.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.32 Octanol/air (Koa) model: 0.0259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 0.675 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 215.1008 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.356874 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.005 Hrs 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 : 7065 Log Koc: 3.849 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 = 2.873 (BCF = 746) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.01E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+005 hours (4378 days) Half-Life from Model Lake : 1.146E+006 hours (4.776E+004 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.0131 0.546 1000 Water 11 1.44e+003 1000 Soil 73.9 2.88e+003 1000 Sediment 15 1.3e+004 0 Persistence Time: 1.92e+003 hr
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