Try beta.chemspider
- 7 of 7 defined stereocentres
(3beta)-3-Methoxypregn-5-en-20-one
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C
InChI=1S/C22H34O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3/t16-,17-,18+,19-,20-,21-,22+/m0/s1
ZVGQOQHAMHMMNE-BIBIXIOVSA-N
CSID:203358, http://www.chemspider.com/Chemical-Structure.203358.html (accessed 08:54, Apr 24, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.75 (Adapted Stein & Brown method) Melting Pt (deg C): 142.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-006 (Modified Grain method) Subcooled liquid VP: 4.68E-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): 0.9781 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -3.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1182 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0134 (months ) Biowin4 (Primary Survey Model) : 3.0320 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2112 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6362 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): 0.00624 Pa (4.68E-005 mm Hg) Log Koa (Koawin est ): 8.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000481 Octanol/air (Koa) model: 6.27E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0171 Mackay model : 0.037 Octanol/air (Koa) model: 0.00499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.7309 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 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): 0.0271 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.485E+004 Log Koc: 4.172 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 = 2.833 (BCF = 681.1) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 3.73E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 287.2 hours (11.97 days) Half-Life from Model Lake : 3286 hours (136.9 days) Removal In Wastewater Treatment: Total removal: 60.72 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.08 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0339 1.3 1000 Water 11.3 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight