Try beta.chemspider
- 6 of 6 defined stereocentres
(3beta)-3-Methylandrost-5-en-17-one
C[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C
InChI=1S/C20H30O/c1-13-8-10-19(2)14(12-13)4-5-15-16-6-7-18(21)20(16,3)11-9-17(15)19/h4,13,15-17H,5-12H2,1-3H3/t13-,15-,16-,17-,19-,20-/m0/s1
PDSLFUNQCAQCJE-SWEGMTMGSA-N
CSID:114234, http://www.chemspider.com/Chemical-Structure.114234.html (accessed 14:44, Apr 26, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.92 (Adapted Stein & Brown method) Melting Pt (deg C): 127.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 0.8951 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.895E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -2.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2501 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1194 (months ) Biowin4 (Primary Survey Model) : 3.1053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3279 Biowin6 (MITI Non-Linear Model): 0.0659 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3388 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): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 6.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 2.18E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.000174 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.6821 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.072 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): 0.00874 (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 = 3.101 (BCF = 1262) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 0.00024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.856 hours Half-Life from Model Lake : 205.8 hours (8.575 days) Removal In Wastewater Treatment: Total removal: 76.66 percent Total biodegradation: 0.64 percent Total sludge adsorption: 73.87 percent Total to Air: 2.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0502 1.36 1000 Water 6.48 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 17.4 1.3e+004 0 Persistence Time: 1.81e+003 hr
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