Try beta.chemspider
- 6 of 8 defined stereocentres
(11beta,13xi)-11,18:18,21-Diepoxypregn-4-ene-3,20-dione
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H]4CC56[C@H]3CC[C@@H]5C(=O)COC6O4
InChI=1S/C21H26O4/c1-20-7-6-12(22)8-11(20)2-3-13-14-4-5-15-16(23)10-24-19-21(14,15)9-17(25-19)18(13)20/h8,13-15,17-19H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21?/m0/s1
ACLQUYHRDOCPTN-RCTQUVNZSA-N
CSID:111296, http://www.chemspider.com/Chemical-Structure.111296.html (accessed 10:06, Apr 25, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.61 (Adapted Stein & Brown method) Melting Pt (deg C): 183.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-008 (Modified Grain method) Subcooled liquid VP: 2.48E-006 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): 27.33 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3882 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 : 4.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.969E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -9.747 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4644 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9559 (months ) Biowin4 (Primary Survey Model) : 2.9829 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3061 Biowin6 (MITI Non-Linear Model): 0.0190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0072 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): 0.000331 Pa (2.48E-006 mm Hg) Log Koa (Koawin est ): 12.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00907 Octanol/air (Koa) model: 0.885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.247 Mackay model : 0.421 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2176 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 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): 0.334 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.99 Log Koc: 2.000 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 = 1.465 (BCF = 29.16) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 4.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.474E+008 hours (1.031E+007 days) Half-Life from Model Lake : 2.698E+009 hours (1.124E+008 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 3.33e-005 1.92 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight