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- 3 of 6 defined stereocentres
(8xi,9xi,14xi,17alpha)-17-Hydroxypregn-4-en-20-yn-3-one
C[C@]12CCC(=O)C=C1CCC3C2CC[C@]4(C3CC[C@]4(C#C)O)C
InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16?,17?,18?,19-,20-,21-/m0/s1
CHNXZKVNWQUJIB-AYUYWISESA-N
Date of deprecation: 10:18, Nov 11, 2016 Reason for deprecation: Deprecate record: 3 undefined stereocentres
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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) = 3.44 Log Kow (Exper. database match) = 3.11 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.76 (Adapted Stein & Brown method) Melting Pt (deg C): 168.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-010 (Modified Grain method) MP (exp database): 272 deg C Subcooled liquid VP: 1.25E-007 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): 74.16 log Kow used: 3.11 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.687 mg/L (27 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.205 mg/L Wat Sol (Exper. database match) = 0.69 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.331E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (exp database) Log Kaw used: -7.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0538 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8498 (months ) Biowin4 (Primary Survey Model) : 2.9144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3053 Biowin6 (MITI Non-Linear Model): 0.0525 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6329 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): 1.67E-005 Pa (1.25E-007 mm Hg) Log Koa (Koawin est ): 10.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.18 Octanol/air (Koa) model: 0.01 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.867 Mackay model : 0.935 Octanol/air (Koa) model: 0.446 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6434 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.171 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4166 Log Koc: 3.620 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 = 1.695 (BCF = 49.51) log Kow used: 3.11 (expkow database) Volatilization from Water: Henry LC: 7.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.344E+006 hours (5.6E+004 days) Half-Life from Model Lake : 1.466E+007 hours (6.109E+005 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.051 2.13 1000 Water 14.6 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.475 1.3e+004 0 Persistence Time: 1.69e+003 hr
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