- 7 of 7 defined stereocentres
(11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl 3-cyclopentylpropanoate
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O
InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
DLVOSEUFIRPIRM-KAQKJVHQSA-N
CSID:193884, http://www.chemspider.com/Chemical-Structure.193884.html (accessed 15:43, Dec 5, 2023)
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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.79 (Adapted Stein & Brown method) Melting Pt (deg C): 251.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-016 (Modified Grain method) Subcooled liquid VP: 1.21E-013 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): 0.03717 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.074055 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 : 1.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.098E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -9.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3106 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7426 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9993 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6420 Biowin6 (MITI Non-Linear Model): 0.1302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9234 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): 1.61E-011 Pa (1.21E-013 mm Hg) Log Koa (Koawin est ): 14.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+005 Octanol/air (Koa) model: 52.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.5343 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.065 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 395.7 Log Koc: 2.597 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.240 (BCF = 1739) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.554E+007 hours (3.564E+006 days) Half-Life from Model Lake : 9.331E+008 hours (3.888E+007 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0137 1.96 1000 Water 3.89 4.32e+003 1000 Soil 71.5 8.64e+003 1000 Sediment 24.6 3.89e+004 0 Persistence Time: 6.19e+003 hr
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