Try beta.chemspider
- 6 of 6 defined stereocentres
Pregn-5-ene-3,20-dione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
MNRHZPCIEGLWGK-LEKSSAKUSA-N
CSID:133003, http://www.chemspider.com/Chemical-Structure.133003.html (accessed 13:34, May 4, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.19 (Adapted Stein & Brown method) Melting Pt (deg C): 149.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-006 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 13.17 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.87 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 : 1.22E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.084E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -5.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2436 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0350 (months ) Biowin4 (Primary Survey Model) : 3.0427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3623 Biowin6 (MITI Non-Linear Model): 0.0674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7307 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): 0.00323 Pa (2.42E-005 mm Hg) Log Koa (Koawin est ): 8.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00093 Octanol/air (Koa) model: 0.000118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0325 Mackay model : 0.0692 Octanol/air (Koa) model: 0.00935 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.0652 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.145 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7987 Log Koc: 3.902 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 = 1.901 (BCF = 79.61) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.22E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8512 hours (354.7 days) Half-Life from Model Lake : 9.301E+004 hours (3875 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0398 1.42 1000 Water 14.5 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.923 1.3e+004 0 Persistence Time: 1.62e+003 hr
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