Try beta.chemspider
- 6 of 6 defined stereocentres
Pregna-4,20-diene-3,6-dione
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC(=O)C4=CC(=O)CC[C@]34C
InChI=1S/C21H28O2/c1-4-13-5-6-16-15-12-19(23)18-11-14(22)7-9-21(18,3)17(15)8-10-20(13,16)2/h4,11,13,15-17H,1,5-10,12H2,2-3H3/t13-,15-,16-,17-,20+,21+/m0/s1
CNHWGARUXXETPK-SMWYYAGTSA-N
CSID:21375166, http://www.chemspider.com/Chemical-Structure.21375166.html (accessed 16:14, 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) = 5.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.39 (Adapted Stein & Brown method) Melting Pt (deg C): 157.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-007 (Modified Grain method) Subcooled liquid VP: 1.48E-005 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): 0.1902 log Kow used: 5.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53935 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 : 2.58E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (KowWin est) Log Kaw used: -5.977 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2446 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0395 (months ) Biowin4 (Primary Survey Model) : 3.0456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3667 Biowin6 (MITI Non-Linear Model): 0.0607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7517 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 11.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 0.0826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.869 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.1075 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8367 Log Koc: 3.923 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 = 3.571 (BCF = 3723) log Kow used: 5.55 (estimated) Volatilization from Water: Henry LC: 2.58E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.012E+004 hours (1671 days) Half-Life from Model Lake : 4.378E+005 hours (1.824E+004 days) Removal In Wastewater Treatment: Total removal: 88.88 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.13 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 0.0212 1.83 1000 Water 4.81 1.44e+003 1000 Soil 49.9 2.88e+003 1000 Sediment 45.2 1.3e+004 0 Persistence Time: 3.26e+003 hr
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