Try beta.chemspider
- 2 of 6 defined stereocentres
(8xi,9xi,10xi,14xi,17alpha)-3-Oxo-19-norpregn-4-en-20-yn-17-yl acetate
O=C4\C=C3/C(C2CC[C@]1(C(CC[C@]1(C#C)OC(=O)C)C2CC3)C)CC4
InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17?,18?,19?,20?,21-,22-/m0/s1
IMONTRJLAWHYGT-OGKXSSEESA-N
CSID:7973804, http://www.chemspider.com/Chemical-Structure.7973804.html (accessed 05:04, Jun 1, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.37 (Adapted Stein & Brown method) Melting Pt (deg C): 168.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method) MP (exp database): 161.5 deg C Subcooled liquid VP: 3.51E-006 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): 2.745 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 5.34 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5183 mg/L Wat Sol (Exper. database match) = 5.34 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.268E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -5.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3986 Biowin2 (Non-Linear Model) : 0.1617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1403 (months ) Biowin4 (Primary Survey Model) : 3.2564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5106 Biowin6 (MITI Non-Linear Model): 0.1438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0874 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): 0.000468 Pa (3.51E-006 mm Hg) Log Koa (Koawin est ): 9.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00641 Octanol/air (Koa) model: 0.00156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.188 Mackay model : 0.339 Octanol/air (Koa) model: 0.111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.4238 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.162 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 0.263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.478E+004 Log Koc: 4.394 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.375 (BCF = 237.4) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 3.77E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.866E+004 hours (1194 days) Half-Life from Model Lake : 3.128E+005 hours (1.303E+004 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0335 1.43 1000 Water 12.6 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 3.7 1.3e+004 0 Persistence Time: 1.8e+003 hr
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