- 6 of 6 defined stereocentres
(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triyl tripropanoate
CCC(=O)Oc1ccc2c(c1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4OC(=O)CC)OC(=O)CC)C
InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1
ONMZMZJEZHMWQL-REUUDLSRSA-N
CSID:92362, http://www.chemspider.com/Chemical-Structure.92362.html (accessed 07:17, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.75 (Adapted Stein & Brown method) Melting Pt (deg C): 188.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-009 (Modified Grain method) Subcooled liquid VP: 7.05E-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): 0.01089 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.613E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -7.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9781 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2490 (months ) Biowin4 (Primary Survey Model) : 3.5854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6904 Biowin6 (MITI Non-Linear Model): 0.3486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0346 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): 9.4E-006 Pa (7.05E-008 mm Hg) Log Koa (Koawin est ): 13.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.319 Octanol/air (Koa) model: 3.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.7097 E-12 cm3/molecule-sec Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.471 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.549E+006 Log Koc: 6.406 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.811E-001 L/mol-sec Kb Half-Life at pH 8: 10.271 days Kb Half-Life at pH 7: 102.707 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.894 (BCF = 7827) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 1.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.177E+005 hours (3.407E+004 days) Half-Life from Model Lake : 8.92E+006 hours (3.717E+005 days) Removal In Wastewater Treatment: Total removal: 92.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.25 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 0.0346 8.94 1000 Water 2.69 1.44e+003 1000 Soil 46.3 2.88e+003 1000 Sediment 51 1.3e+004 0 Persistence Time: 4.57e+003 hr
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