Try beta.chemspider
- 5 of 6 defined stereocentres
(9beta,10alpha,14xi)-Pregna-4,6-diene-3,20-dione
CC(=O)[C@H]1CCC2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C
InChI=1S/C21H28O2/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/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18?,19+,20+,21+/m0/s1
JGMOKGBVKVMRFX-JLYFFARCSA-N
CSID:17464862, http://www.chemspider.com/Chemical-Structure.17464862.html (accessed 15:24, Jun 16, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.71 (Adapted Stein & Brown method) Melting Pt (deg C): 150.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-007 (Modified Grain method) MP (exp database): 169.5 deg C Subcooled liquid VP: 2.23E-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): 11.71 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3393 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 : 4.65E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.521E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -5.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.171 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) : 0.3412 Biowin6 (MITI Non-Linear Model): 0.0481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6377 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): 0.00297 Pa (2.23E-005 mm Hg) Log Koa (Koawin est ): 9.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00101 Octanol/air (Koa) model: 0.000364 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0352 Mackay model : 0.0747 Octanol/air (Koa) model: 0.0283 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.6409 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.0549 (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 = 1.958 (BCF = 90.71) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 4.65E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.226E+004 hours (927.4 days) Half-Life from Model Lake : 2.43E+005 hours (1.012E+004 days) Removal In Wastewater Treatment: Total removal: 11.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.0278 1.06 1000 Water 14 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 1.06 1.3e+004 0 Persistence Time: 1.67e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight