17-Hydroxyestra-1,5(10)-diene-3,4-dione
O=C3C=4CC[C@@H]2[C@@H](CC[C@@]1(C)[C@@H]2CC[C@H]1O)C=4C=CC3=O CopyCopied
InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,20H,2-3,5,7-9H2,1H3 CopyCopied
XVPUMLOTNZVTSL-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.16 (Adapted Stein & Brown method) Melting Pt (deg C): 169.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-009 (Modified Grain method) Subcooled liquid VP: 4.4E-008 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): 108.7 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.957E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -9.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5860 Biowin2 (Non-Linear Model) : 0.1593 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5142 (weeks-months) Biowin4 (Primary Survey Model) : 3.4106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2699 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1543 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): 5.87E-006 Pa (4.4E-008 mm Hg) Log Koa (Koawin est ): 12.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.511 Octanol/air (Koa) model: 2.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7840 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.343 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.7 Log Koc: 2.032 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 = 1.682 (BCF = 48.08) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 3.59E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.76E+008 hours (1.15E+007 days) Half-Life from Model Lake : 3.011E+009 hours (1.254E+008 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.000657 0.686 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.353 8.1e+003 0 Persistence Time: 1.77e+003 hr
Click to predict properties on the Chemicalize site