Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl propionate
CCC(=O)Oc1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
InChI=1S/C21H28O3/c1-3-20(23)24-14-5-7-15-13(12-14)4-6-17-16(15)10-11-21(2)18(17)8-9-19(21)22/h5,7,12,16-19,22H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1
FONFXFZWMZJFCD-AGRFSFNASA-N
CSID:2298529, http://www.chemspider.com/Chemical-Structure.2298529.html (accessed 23:37, Apr 25, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.62 (Adapted Stein & Brown method) Melting Pt (deg C): 160.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method) Subcooled liquid VP: 4.27E-008 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): 3.793 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -6.642 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8495 Biowin2 (Non-Linear Model) : 0.9513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4117 (weeks-months) Biowin4 (Primary Survey Model) : 3.4418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4529 Biowin6 (MITI Non-Linear Model): 0.2065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2978 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): 5.69E-006 Pa (4.27E-008 mm Hg) Log Koa (Koawin est ): 11.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.527 Octanol/air (Koa) model: 0.0348 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.736 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.4039 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8380 Log Koc: 3.923 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.199E-001 L/mol-sec Kb Half-Life at pH 8: 12.941 days Kb Half-Life at pH 7: 129.414 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.773 (BCF = 593.6) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 5.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.902E+005 hours (7923 days) Half-Life from Model Lake : 2.075E+006 hours (8.644E+004 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.167 8.73 1000 Water 12.8 900 1000 Soil 77.3 1.8e+003 1000 Sediment 9.8 8.1e+003 0 Persistence Time: 1.46e+003 hr
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