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- 6 of 9 defined stereocentres
21-Chloro-3-hydroxy-2-(4-morpholinyl)pregnan-20-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CCl)CCC4[C@@]3(CC(C(C4)O)N5CCOCC5)C
InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/t16?,17-,18-,19-,20+,21?,22?,24-,25-/m0/s1
NZFNABGZEQPYBX-JORWEEJKSA-N
CSID:21376007, http://www.chemspider.com/Chemical-Structure.21376007.html (accessed 20:38, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.86 (Adapted Stein & Brown method) Melting Pt (deg C): 215.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-012 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 52.04 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1157.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.185E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -12.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3273 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5077 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6177 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1148 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7354 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): 1.53E-008 Pa (1.15E-010 mm Hg) Log Koa (Koawin est ): 15.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 196 Octanol/air (Koa) model: 418 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 = 205.9277 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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 : 1473 Log Koc: 3.168 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 = 1.590 (BCF = 38.93) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 1.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.145E+010 hours (3.81E+009 days) Half-Life from Model Lake : 9.976E+011 hours (4.157E+010 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.000305 1.25 1000 Water 7.1 4.32e+003 1000 Soil 92.7 8.64e+003 1000 Sediment 0.185 3.89e+004 0 Persistence Time: 6.31e+003 hr
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