Try beta.chemspider
- 10 of 10 defined stereocentres
(2beta,3alpha,5alpha,17beta)-2-[(2R)-2-Ethyl-4-morpholinyl]-3-hydroxy-17-(2-methyl-1,3-dioxolan-2-yl)androstan-11-one
O=C5[C@@H]6[C@@]2(C)C[C@H](N1C[C@H](OCC1)CC)[C@@H](O)C[C@@H]2CC[C@H]6[C@H]4[C@]([C@@H](C3(OCCO3)C)CC4)(C)C5
InChI=1S/C29H47NO5/c1-5-19-17-30(10-11-33-19)22-15-27(2)18(14-23(22)31)6-7-20-21-8-9-25(29(4)34-12-13-35-29)28(21,3)16-24(32)26(20)27/h18-23,25-26,31H,5-17H2,1-4H3/t18-,19+,20-,21-,22-,23-,25-,26+,27-,28-/m0/s1
NJOILYIAQDDPKN-FQWBFSEKSA-N
CSID:8824101, http://www.chemspider.com/Chemical-Structure.8824101.html (accessed 19:21, Jul 5, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.36 (Adapted Stein & Brown method) Melting Pt (deg C): 238.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-014 (Modified Grain method) Subcooled liquid VP: 3.42E-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): 4.949 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 954.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.174E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -15.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1192 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3373 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4709 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0439 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6892 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): 4.56E-010 Pa (3.42E-012 mm Hg) Log Koa (Koawin est ): 18.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E+003 Octanol/air (Koa) model: 1.82E+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 = 215.2676 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 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 : 73.98 Log Koc: 1.869 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 = 2.216 (BCF = 164.5) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.351E+013 hours (2.646E+012 days) Half-Life from Model Lake : 6.928E+014 hours (2.887E+013 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.45e-005 1.19 1000 Water 4.3 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.05 3.89e+004 0 Persistence Time: 7.92e+003 hr
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