Try beta.chemspider
- 5 of 5 defined stereocentres
3-Methoxyandrosta-3,5-diene-7,17-dione
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CCC(=C4)OC)C
InChI=1S/C20H26O3/c1-19-8-6-13(23-3)10-12(19)11-16(21)18-14-4-5-17(22)20(14,2)9-7-15(18)19/h10-11,14-15,18H,4-9H2,1-3H3/t14-,15-,18-,19-,20-/m0/s1
AUFJJDNCJZQOKS-ZESOOZHZSA-N
CSID:202914, http://www.chemspider.com/Chemical-Structure.202914.html (accessed 12:42, May 19, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.59 (Adapted Stein & Brown method) Melting Pt (deg C): 165.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.97E-007 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 68.73 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 405.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.390E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -6.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1037 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0265 (months ) Biowin4 (Primary Survey Model) : 3.0330 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3182 Biowin6 (MITI Non-Linear Model): 0.0453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8609 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): 0.00149 Pa (1.12E-005 mm Hg) Log Koa (Koawin est ): 9.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00201 Octanol/air (Koa) model: 0.000849 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0677 Mackay model : 0.138 Octanol/air (Koa) model: 0.0636 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 354.4776 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.725 Min Ozone Reaction: OVERALL Ozone Rate Constant = 26.325001 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.045 Hrs Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 455.3 Log Koc: 2.658 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 = 1.254 (BCF = 17.95) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 2.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.238E+005 hours (1.766E+004 days) Half-Life from Model Lake : 4.623E+006 hours (1.926E+005 days) Removal In Wastewater Treatment: Total removal: 3.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.00756 0.428 1000 Water 17.2 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 1.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight