- 5 of 5 defined stereocentres
(17alpha)-17-Hydroxy-19-norpregna-5(10),20-dien-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C=C)O)CCC4=C3CCC(=O)C4
InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3,16-18,22H,1,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
YPVUHOBTCWJYNQ-SLHNCBLASA-N
CSID:59047, http://www.chemspider.com/Chemical-Structure.59047.html (accessed 18:12, Mar 28, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.70 (Adapted Stein & Brown method) Melting Pt (deg C): 153.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 2.16E-007 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): 11.3 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9313 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 : 7.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.708E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -6.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2435 Biowin2 (Non-Linear Model) : 0.0057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0885 (months ) Biowin4 (Primary Survey Model) : 3.0852 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4862 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): 2.88E-005 Pa (2.16E-007 mm Hg) Log Koa (Koawin est ): 10.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 0.011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.79 Mackay model : 0.893 Octanol/air (Koa) model: 0.467 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.7538 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.803 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.175003 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.732 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2694 Log Koc: 3.430 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 = 2.495 (BCF = 312.5) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 7.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.313E+005 hours (5470 days) Half-Life from Model Lake : 1.432E+006 hours (5.968E+004 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.00545 0.2 1000 Water 12.9 1.44e+003 1000 Soil 81.5 2.88e+003 1000 Sediment 5.58 1.3e+004 0 Persistence Time: 1.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight