Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-3-(Propionyloxy)estra-1,3,5(10)-trien-17-yl nicotinate
CCC(=O)Oc1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)c5cccnc5)C
InChI=1S/C27H31NO4/c1-3-25(29)31-19-7-9-20-17(15-19)6-8-22-21(20)12-13-27(2)23(22)10-11-24(27)32-26(30)18-5-4-14-28-16-18/h4-5,7,9,14-16,21-24H,3,6,8,10-13H2,1-2H3/t21-,22-,23+,24+,27+/m1/s1
FXMSQUVSUXBBAB-TXDQRGGKSA-N
CSID:59806, http://www.chemspider.com/Chemical-Structure.59806.html (accessed 05:11, Jun 13, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.52 (Adapted Stein & Brown method) Melting Pt (deg C): 196.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.02178 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.739E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -8.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6603 Biowin2 (Non-Linear Model) : 0.9429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9455 (months ) Biowin4 (Primary Survey Model) : 3.3709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3222 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0006 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 14.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 38.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0322 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.748E+006 Log Koc: 6.243 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.497E-001 L/mol-sec Kb Half-Life at pH 8: 12.347 days Kb Half-Life at pH 7: 123.472 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.753 (BCF = 5661) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 9.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+007 hours (5.392E+005 days) Half-Life from Model Lake : 1.412E+008 hours (5.882E+006 days) Removal In Wastewater Treatment: Total removal: 90.94 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.18 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 0.00687 9.86 1000 Water 3.06 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 43.3 1.3e+004 0 Persistence Time: 4.72e+003 hr
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