- 7 of 7 defined stereocentres
(7alpha,17beta)-7-Methyl-3-oxoestr-5-en-17-yl acetate
C[C@@H]1C=C2CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)OC(=O)C
InChI=1S/C21H30O3/c1-12-10-14-11-15(23)4-5-16(14)17-8-9-21(3)18(20(12)17)6-7-19(21)24-13(2)22/h10,12,16-20H,4-9,11H2,1-3H3/t12-,16+,17-,18+,19+,20-,21+/m1/s1
ALLJVVXGNATYQD-XQVQQVTHSA-N
CSID:4955476, http://www.chemspider.com/Chemical-Structure.4955476.html (accessed 06:36, Apr 20, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.45 (Adapted Stein & Brown method) Melting Pt (deg C): 151.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-007 (Modified Grain method) Subcooled liquid VP: 7.25E-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): 3.435 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.236 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 : 4.31E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.709E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -4.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5873 Biowin2 (Non-Linear Model) : 0.5546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3745 (weeks-months) Biowin4 (Primary Survey Model) : 3.4242 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4783 Biowin6 (MITI Non-Linear Model): 0.0855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6338 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): 0.000967 Pa (7.25E-006 mm Hg) Log Koa (Koawin est ): 8.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0031 Octanol/air (Koa) model: 0.000124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.00984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.8113 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.34E+004 Log Koc: 4.127 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 = 2.342 (BCF = 219.6) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 4.31E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2471 hours (103 days) Half-Life from Model Lake : 2.711E+004 hours (1130 days) Removal In Wastewater Treatment: Total removal: 27.85 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0217 0.496 1000 Water 17.2 900 1000 Soil 79.2 1.8e+003 1000 Sediment 3.6 8.1e+003 0 Persistence Time: 1.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight