Try beta.chemspider
- 6 of 7 defined stereocentres
(11beta,13xi)-21-Hydroxy-11,18-epoxypregn-4-ene-3,20-dione
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4CC5([C@H]3CC[C@@H]5C(=O)CO)CO4
InChI=1S/C21H28O4/c1-20-7-6-13(23)8-12(20)2-3-14-15-4-5-16(17(24)10-22)21(15)9-18(19(14)20)25-11-21/h8,14-16,18-19,22H,2-7,9-11H2,1H3/t14-,15-,16+,18-,19+,20-,21?/m0/s1
ZEBLTAXSHAKMDJ-QBSCYWOBSA-N
CSID:164193, http://www.chemspider.com/Chemical-Structure.164193.html (accessed 03:38, May 8, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.29 (Adapted Stein & Brown method) Melting Pt (deg C): 191.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-011 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 208.5 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1825 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 : 4.96E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.637E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -9.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0407 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1201 (months ) Biowin4 (Primary Survey Model) : 3.1192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4968 Biowin6 (MITI Non-Linear Model): 0.0883 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6306 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): 5.63E-007 Pa (4.22E-009 mm Hg) Log Koa (Koawin est ): 12.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33 Octanol/air (Koa) model: 0.277 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.4318 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.066 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.63 Log Koc: 1.721 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 = 1.118 (BCF = 13.13) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 4.96E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.191E+008 hours (9.128E+006 days) Half-Life from Model Lake : 2.39E+009 hours (9.958E+007 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.00719 1.96 1000 Water 17.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight