Try beta.chemspider
- 5 of 7 defined stereocentres
4-{[(8alpha,9xi,10alpha,11alpha,13alpha,14xi,17alpha)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl]oxy}-4-oxobutanoic acid
C[C@@]12CCC(=O)C=C1CC[C@H]3C2[C@@H](C[C@@]4(C3CC[C@]4(C(=O)COC(=O)CCC(=O)O)O)C)O
InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17?,18-,22?,23-,24-,25-/m1/s1
VWQWXZAWFPZJDA-RWHLADJCSA-N
CSID:10142864, http://www.chemspider.com/Chemical-Structure.10142864.html (accessed 14:02, Jun 14, 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) = 2.10 Log Kow (Exper. database match) = 2.11 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.11 (Adapted Stein & Brown method) Melting Pt (deg C): 261.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-017 (Modified Grain method) Subcooled liquid VP: 2.62E-014 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): 48.63 log Kow used: 2.11 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.535E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (exp database) Log Kaw used: -14.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3948 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1605 (months ) Biowin4 (Primary Survey Model) : 3.4196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8036 Biowin6 (MITI Non-Linear Model): 0.2921 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2960 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): 3.49E-012 Pa (2.62E-014 mm Hg) Log Koa (Koawin est ): 16.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.59E+005 Octanol/air (Koa) model: 1.26E+004 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 = 114.5751 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.459E+000 L/mol-sec Kb Half-Life at pH 8: 5.498 days Kb Half-Life at pH 7: 54.977 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.11 (expkow database) Volatilization from Water: Henry LC: 6.16E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+013 hours (8.517E+011 days) Half-Life from Model Lake : 2.23E+014 hours (9.291E+012 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.0189 2.05 1000 Water 22.3 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 1.71e+003 hr
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