Try beta.chemspider
- 9 of 9 defined stereocentres
(2beta,3alpha,5alpha)-2-(2,2-Dimethyl-4-morpholinyl)-3,21-dihydroxypregnane-11,20-dione
C[C@]12C[C@@H]([C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)N5CCOC(C5)(C)C
InChI=1S/C27H43NO5/c1-25(2)15-28(9-10-33-25)20-12-26(3)16(11-21(20)30)5-6-17-18-7-8-19(23(32)14-29)27(18,4)13-22(31)24(17)26/h16-21,24,29-30H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24+,26-,27-/m0/s1
YVYYWERKSYAEGB-UHJLVQMDSA-N
CSID:8823070, http://www.chemspider.com/Chemical-Structure.8823070.html (accessed 23:09, Apr 28, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.69 (Adapted Stein & Brown method) Melting Pt (deg C): 243.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-015 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 203.9 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15073 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.048E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -12.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2455 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5541 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6381 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3514 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2332 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): 6.25E-011 Pa (4.69E-013 mm Hg) Log Koa (Koawin est ): 14.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8E+004 Octanol/air (Koa) model: 193 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 = 206.6607 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.621 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.921 (BCF = 8.343) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 4.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.137E+011 hours (1.307E+010 days) Half-Life from Model Lake : 3.422E+012 hours (1.426E+011 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 0.0183 1.24 1000 Water 23.4 4.32e+003 1000 Soil 76.4 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 2.29e+003 hr
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