Try beta.chemspider
- 7 of 7 defined stereocentres
(3beta,17beta)-3-Hydroxy-17-[(4-methylpentyl)oxy]androst-5-en-7-one
CC(C)CCCO[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C25H40O3/c1-16(2)6-5-13-28-22-8-7-19-23-20(10-12-25(19,22)4)24(3)11-9-18(26)14-17(24)15-21(23)27/h15-16,18-20,22-23,26H,5-14H2,1-4H3/t18-,19-,20-,22-,23-,24-,25-/m0/s1
SJZPZPMYNGNTRV-GTZSVAMFSA-N
CSID:168543, http://www.chemspider.com/Chemical-Structure.168543.html (accessed 23:58, May 2, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.34 (Adapted Stein & Brown method) Melting Pt (deg C): 192.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-011 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 0.2266 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3333 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 : 1.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.110E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -8.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0129 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0450 (months ) Biowin4 (Primary Survey Model) : 3.0777 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2774 Biowin6 (MITI Non-Linear Model): 0.0206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4713 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): 3.71E-007 Pa (2.78E-009 mm Hg) Log Koa (Koawin est ): 13.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09 Octanol/air (Koa) model: 11.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.1614 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4358 Log Koc: 3.639 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 = 3.548 (BCF = 3530) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 1.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.789E+006 hours (2.829E+005 days) Half-Life from Model Lake : 7.406E+007 hours (3.086E+006 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 0.0216 1.65 1000 Water 5.08 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 45.2 1.3e+004 0 Persistence Time: 3.12e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight