Try beta.chemspider
- 3 of 7 defined stereocentres
(8xi,9xi,14xi)-3-Hydroxy-6-methyl-20-oxopregna-4,6-dien-17-yl hexanoate
CCCCCC(=O)O[C@@]1(CCC2[C@@]1(CCC3C2C=C(C4=CC(CC[C@]34C)O)C)C)C(=O)C
InChI=1S/C28H42O4/c1-6-7-8-9-25(31)32-28(19(3)29)15-12-23-21-16-18(2)24-17-20(30)10-13-26(24,4)22(21)11-14-27(23,28)5/h16-17,20-23,30H,6-15H2,1-5H3/t20?,21?,22?,23?,26-,27+,28+/m1/s1
GODCGUYMQPRACL-JRPBDJSDSA-N
CSID:17461543, http://www.chemspider.com/Chemical-Structure.17461543.html (accessed 06:19, Apr 26, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.60 (Adapted Stein & Brown method) Melting Pt (deg C): 213.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-012 (Modified Grain method) Subcooled liquid VP: 1.67E-010 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): 0.02781 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44872 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.456E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -7.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4332 Biowin2 (Non-Linear Model) : 0.1349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1607 (months ) Biowin4 (Primary Survey Model) : 3.3540 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6010 Biowin6 (MITI Non-Linear Model): 0.1193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5748 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): 2.23E-008 Pa (1.67E-010 mm Hg) Log Koa (Koawin est ): 13.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 135 Octanol/air (Koa) model: 13.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.8422 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.388 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 3.711E+004 Log Koc: 4.569 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.066 (BCF = 1.163e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 6.85E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.798E+006 hours (7.493E+004 days) Half-Life from Model Lake : 1.962E+007 hours (8.174E+005 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.00129 0.108 1000 Water 2.5 1.44e+003 1000 Soil 34.7 2.88e+003 1000 Sediment 62.8 1.3e+004 0 Persistence Time: 4.01e+003 hr
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