Try beta.chemspider
- 6 of 6 defined stereocentres
(4beta)-4-Propylandrost-5-en-17-one
CCC[C@H]1CCC[C@]2(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C
InChI=1S/C22H34O/c1-4-6-15-7-5-13-21(2)17(15)9-8-16-18-10-11-20(23)22(18,3)14-12-19(16)21/h9,15-16,18-19H,4-8,10-14H2,1-3H3/t15-,16-,18-,19-,21-,22-/m0/s1
WBJFQBZYFHPGPY-AHFNSMAVSA-N
CSID:9316679, http://www.chemspider.com/Chemical-Structure.9316679.html (accessed 05:43, Jun 5, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.13 (Adapted Stein & Brown method) Melting Pt (deg C): 143.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-006 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 0.089 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.283E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -1.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2368 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0574 (months ) Biowin4 (Primary Survey Model) : 3.0649 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3433 Biowin6 (MITI Non-Linear Model): 0.0690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2868 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): 0.0058 Pa (4.35E-005 mm Hg) Log Koa (Koawin est ): 7.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000517 Octanol/air (Koa) model: 1.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0183 Mackay model : 0.0397 Octanol/air (Koa) model: 0.000943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.5081 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.048 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.685E+005 Log Koc: 5.227 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 = 3.857 (BCF = 7201) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 0.000423 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.264 hours Half-Life from Model Lake : 195.2 hours (8.134 days) Removal In Wastewater Treatment: Total removal: 91.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.66 percent Total to Air: 0.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0265 1.34 1000 Water 2.91 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 51.2 1.3e+004 0 Persistence Time: 3.02e+003 hr
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