Try beta.chemspider
- 7 of 7 defined stereocentres
(11beta)-11,21-Dihydroxypregna-1,4-diene-3,20-dione
O=C\1\C=C/[C@]4(/C(=C/1)CC[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@H](C(=O)CO)CC[C@@H]23)C)C
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h7-9,14-17,19,22,24H,3-6,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
ZFQSDPPADTWKDI-HJTSIMOOSA-N
CSID:8648096, http://www.chemspider.com/Chemical-Structure.8648096.html (accessed 18:05, Apr 28, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.51 (Adapted Stein & Brown method) Melting Pt (deg C): 202.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-012 (Modified Grain method) Subcooled liquid VP: 3.09E-010 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): 205 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 218.01 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 : 1.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.197E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -8.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5468 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2887 (weeks-months) Biowin4 (Primary Survey Model) : 3.2584 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6100 Biowin6 (MITI Non-Linear Model): 0.1352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1072 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): 4.12E-008 Pa (3.09E-010 mm Hg) Log Koa (Koawin est ): 9.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 72.8 Octanol/air (Koa) model: 0.00203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.14 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.7200 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.741 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.35 Log Koc: 1.368 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 = 0.665 (BCF = 4.623) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.245E+006 hours (2.602E+005 days) Half-Life from Model Lake : 6.813E+007 hours (2.839E+006 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.145 2.99 1000 Water 33.5 900 1000 Soil 66.3 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 834 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight