Try beta.chemspider
- 3 of 3 defined stereocentres
Estra-4,9-diene-3,17-dione
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
BHTWZQKERRCPRZ-RYRKJORJSA-N
CSID:8010890, http://www.chemspider.com/Chemical-Structure.8010890.html (accessed 13:08, May 11, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.19 (Adapted Stein & Brown method) Melting Pt (deg C): 145.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-006 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 179.4 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.19 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 : 2.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.660E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -5.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4486 Biowin2 (Non-Linear Model) : 0.0305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3446 (weeks-months) Biowin4 (Primary Survey Model) : 3.2598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4002 Biowin6 (MITI Non-Linear Model): 0.1776 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3162 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): 0.0052 Pa (3.9E-005 mm Hg) Log Koa (Koawin est ): 8.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000577 Octanol/air (Koa) model: 4.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0204 Mackay model : 0.0441 Octanol/air (Koa) model: 0.00387 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.4055 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.173 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1694 Log Koc: 3.229 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 = 1.108 (BCF = 12.84) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 2.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.476E+004 hours (1448 days) Half-Life from Model Lake : 3.793E+005 hours (1.58E+004 days) Removal In Wastewater Treatment: Total removal: 2.74 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.001 0.0186 1000 Water 25 900 1000 Soil 74.9 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 907 hr
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