Try beta.chemspider
- 6 of 6 defined stereocentres
(17beta)-3-Oxoandrost-4-en-17-yl heptanoate
CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1
VOCBWIIFXDYGNZ-IXKNJLPQSA-N
CSID:9045, http://www.chemspider.com/Chemical-Structure.9045.html (accessed 07:46, Apr 23, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.71 (Adapted Stein & Brown method) Melting Pt (deg C): 188.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-007 (Modified Grain method) MP (exp database): 37 deg C Subcooled liquid VP: 3.16E-007 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): 0.00543 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.47E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.388E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -4.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4784 Biowin2 (Non-Linear Model) : 0.3416 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3057 (weeks-months) Biowin4 (Primary Survey Model) : 3.4387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5791 Biowin6 (MITI Non-Linear Model): 0.2054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3547 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): 4.21E-005 Pa (3.16E-007 mm Hg) Log Koa (Koawin est ): 11.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0712 Octanol/air (Koa) model: 0.034 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.72 Mackay model : 0.851 Octanol/air (Koa) model: 0.731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.5307 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.172 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.802E+005 Log Koc: 5.448 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.482 (BCF = 3.035e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 9.47E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1239 hours (51.65 days) Half-Life from Model Lake : 1.369E+004 hours (570.4 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.0333 2.14 1000 Water 2.36 900 1000 Soil 29.8 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 2.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight