Try beta.chemspider
- 6 of 6 defined stereocentres
(16alpha,17beta)-16-Hydroxyestra-1,3,5(10)-triene-3,17-diyl dipropanoate
CCC(=O)Oc1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4OC(=O)CC)O)C
InChI=1S/C24H32O5/c1-4-21(26)28-15-7-9-16-14(12-15)6-8-18-17(16)10-11-24(3)19(18)13-20(25)23(24)29-22(27)5-2/h7,9,12,17-20,23,25H,4-6,8,10-11,13H2,1-3H3/t17-,18-,19+,20-,23+,24+/m1/s1
QKLDCEYHDKPVDK-PRIYMHJNSA-N
CSID:113905, http://www.chemspider.com/Chemical-Structure.113905.html (accessed 23:29, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.47 (Adapted Stein & Brown method) Melting Pt (deg C): 174.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.17E-011 (Modified Grain method) Subcooled liquid VP: 2.57E-009 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): 1.5 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.519E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -9.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9894 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3926 (weeks-months) Biowin4 (Primary Survey Model) : 3.5668 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6248 Biowin6 (MITI Non-Linear Model): 0.2896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0201 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): 3.43E-007 Pa (2.57E-009 mm Hg) Log Koa (Koawin est ): 13.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.75 Octanol/air (Koa) model: 10.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.9618 E-12 cm3/molecule-sec Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.016 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7242 Log Koc: 3.860 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.005E-001 L/mol-sec Kb Half-Life at pH 8: 11.452 days Kb Half-Life at pH 7: 114.524 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.741 (BCF = 551.2) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.76E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.658E+007 hours (2.774E+006 days) Half-Life from Model Lake : 7.263E+008 hours (3.026E+007 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.0399 8.03 1000 Water 10.8 900 1000 Soil 81.6 1.8e+003 1000 Sediment 7.57 8.1e+003 0 Persistence Time: 1.81e+003 hr
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