Try beta.chemspider
- 2 of 8 defined stereocentres
N-(4-Oxo-4-{[(8xi,9xi,14xi)-3-oxoandrostan-17-yl]oxy}butanoyl)cysteine
C[C@]12CCC(=O)CC1CCC3C2CC[C@]4(C3CCC4OC(=O)CCC(=O)NC(CS)C(=O)O)C
InChI=1S/C26H39NO6S/c1-25-11-9-16(28)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)33-23(30)8-7-22(29)27-20(14-34)24(31)32/h15,17-21,34H,3-14H2,1-2H3,(H,27,29)(H,31,32)/t15?,17?,18?,19?,20?,21?,25-,26-/m0/s1
HZWGULSLCDETLM-IYZBSHQKSA-N
CSID:17464851, http://www.chemspider.com/Chemical-Structure.17464851.html (accessed 16:16, Jul 27, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.12 (Adapted Stein & Brown method) Melting Pt (deg C): 284.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-015 (Modified Grain method) Subcooled liquid VP: 2.78E-012 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): 1.884 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.279E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -16.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6085 Biowin2 (Non-Linear Model) : 0.3806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1121 (months ) Biowin4 (Primary Survey Model) : 3.6264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4862 Biowin6 (MITI Non-Linear Model): 0.0512 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5634 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): 3.71E-010 Pa (2.78E-012 mm Hg) Log Koa (Koawin est ): 19.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+003 Octanol/air (Koa) model: 5.51E+006 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 = 94.7910 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8508 Log Koc: 3.930 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.528E-002 L/mol-sec Kb Half-Life at pH 8: 227.396 days Kb Half-Life at pH 7: 6.226 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+015 hours (4.235E+013 days) Half-Life from Model Lake : 1.109E+016 hours (4.62E+014 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 4.23e-006 2.71 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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