Try beta.chemspider
- 5 of 6 defined stereocentres
4,17-Dihydroxy-17-methylandrosta-1,4-dien-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C)O)CCC4=C(C(=O)C=C[C@]34C)O
InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20?/m1/s1
XMPHGFYWQPUCAG-UGHIWARZSA-N
CSID:181015, http://www.chemspider.com/Chemical-Structure.181015.html (accessed 11:12, May 4, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.59 (Adapted Stein & Brown method) Melting Pt (deg C): 185.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-011 (Modified Grain method) Subcooled liquid VP: 3.81E-009 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): 82.44 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0194 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.025E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -3.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2107 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0010 (months ) Biowin4 (Primary Survey Model) : 3.0381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4218 Biowin6 (MITI Non-Linear Model): 0.0810 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4132 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): 5.08E-007 Pa (3.81E-009 mm Hg) Log Koa (Koawin est ): 6.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91 Octanol/air (Koa) model: 2.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.000189 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.5282 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.846 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.1 Log Koc: 2.030 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 = 1.632 (BCF = 42.86) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 2.72E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 384.7 hours (16.03 days) Half-Life from Model Lake : 4346 hours (181.1 days) Removal In Wastewater Treatment: Total removal: 6.09 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.82 percent Total to Air: 0.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0821 3.14 1000 Water 15 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.405 1.3e+004 0 Persistence Time: 1.62e+003 hr
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