Try beta.chemspider
- 8 of 8 defined stereocentres
(2beta,5alpha,17alpha)-21-Chloro-17-hydroxy-2-methylpregn-20-yn-3-one
C[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#CCl)O)C)CC1=O)C
InChI=1S/C22H31ClO2/c1-14-13-20(2)15(12-19(14)24)4-5-16-17(20)6-8-21(3)18(16)7-9-22(21,25)10-11-23/h14-18,25H,4-9,12-13H2,1-3H3/t14-,15-,16+,17-,18-,20-,21-,22+/m0/s1
CPVGZDNKHUQUON-KRXHPCMFSA-N
CSID:217366, http://www.chemspider.com/Chemical-Structure.217366.html (accessed 02:50, May 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.84 (Adapted Stein & Brown method) Melting Pt (deg C): 180.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-010 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 6.856 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.531E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -7.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0816 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5651 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7409 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1753 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5747 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): 2.83E-006 Pa (2.12E-008 mm Hg) Log Koa (Koawin est ): 11.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 0.033 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.988 Octanol/air (Koa) model: 0.725 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1343 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.908 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000429 E-17 cm3/molecule-sec Half-Life = 2671.325 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.27E+004 Log Koc: 4.104 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 = 2.354 (BCF = 226.1) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.561E+005 hours (2.734E+004 days) Half-Life from Model Lake : 7.158E+006 hours (2.982E+005 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0323 5.82 1000 Water 5.49 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 2.17 3.89e+004 0 Persistence Time: 5.55e+003 hr
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