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- 5 of 5 defined stereocentres
17-Methyleneandrost-4-en-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=C)CCC4=CC(=O)CC[C@]34C
InChI=1S/C20H28O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h12,16-18H,1,4-11H2,2-3H3/t16-,17-,18-,19+,20-/m0/s1
QXEURENTQIAFIS-FSGKZVOOSA-N
CSID:19359423, http://www.chemspider.com/Chemical-Structure.19359423.html (accessed 15:40, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.39 (Adapted Stein & Brown method) Melting Pt (deg C): 132.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-005 (Modified Grain method) Subcooled liquid VP: 0.000144 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): 0.5281 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60038 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 : 1.13E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.576E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -2.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2511 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1239 (months ) Biowin4 (Primary Survey Model) : 3.1083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3334 Biowin6 (MITI Non-Linear Model): 0.0812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4457 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): 0.0192 Pa (0.000144 mm Hg) Log Koa (Koawin est ): 7.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000156 Octanol/air (Koa) model: 8.81E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00561 Mackay model : 0.0123 Octanol/air (Koa) model: 0.000704 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.8448 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.845 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.633E+004 Log Koc: 4.666 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 = 3.318 (BCF = 2081) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.46 hours Half-Life from Model Lake : 255.5 hours (10.65 days) Removal In Wastewater Treatment: Total removal: 83.76 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.42 percent Total to Air: 0.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0415 1.48 1000 Water 6.08 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 29.7 1.3e+004 0 Persistence Time: 2.15e+003 hr
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