Try beta.chemspider
- 5 of 6 defined stereocentres
(10xi)-16-Methylene-3,20-dioxo-19-norpregn-4-en-17-yl acetate
O=C4\C=C2/C([C@H]1CC[C@@]3([C@](OC(=O)C)(C(=C)\C[C@H]3[C@@H]1CC2)C(=O)C)C)CC4
InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18?,19-,20-,21+,22+,23+/m1/s1
CKFBRGLGTWAVLG-FMUCZRDBSA-N
CSID:5293663, http://www.chemspider.com/Chemical-Structure.5293663.html (accessed 04:13, May 15, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.68 (Adapted Stein & Brown method) Melting Pt (deg C): 185.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 7.46E-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): 3.717 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.046E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -7.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3911 Biowin2 (Non-Linear Model) : 0.0741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0514 (months ) Biowin4 (Primary Survey Model) : 3.1908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5320 Biowin6 (MITI Non-Linear Model): 0.1216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5859 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): 9.95E-005 Pa (7.46E-007 mm Hg) Log Koa (Koawin est ): 11.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0302 Octanol/air (Koa) model: 0.0266 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.521 Mackay model : 0.707 Octanol/air (Koa) model: 0.68 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.8523 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3746 Log Koc: 3.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.093 (BCF = 123.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 9.62E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.171E+006 hours (4.881E+004 days) Half-Life from Model Lake : 1.278E+007 hours (5.325E+005 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.00832 1.1 1000 Water 10.3 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 1.24 1.3e+004 0 Persistence Time: 2.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight