Try beta.chemspider
- 11 of 11 defined stereocentres
(2beta,3alpha,5alpha,17beta)-2-[(2R,6S)-2,6-Dimethyl-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](O[C@H](C)C1)C)[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/c1-17-15-30(16-18(2)35-17)22-13-27(3)19(12-23(22)31)6-7-20-21-8-9-25(29(5)33-10-11-34-29)28(21,4)14-24(32)26(20)27/h17-23,25-26,31H,6-16H2,1-5H3/t17-,18+,19-,20-,21-,22-,23-,25-,26+,27-,28-/m0/s1
DGBWTOMNDGAIBR-ZDOSBDJJSA-N
CSID:8680600, http://www.chemspider.com/Chemical-Structure.8680600.html (accessed 21:06, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.99 (Adapted Stein & Brown method) Melting Pt (deg C): 237.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-014 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 5.719 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 995.54 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]: 2.501E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -15.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.789 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) : -0.0124 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6353 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): 5.8E-010 Pa (4.35E-012 mm Hg) Log Koa (Koawin est ): 18.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E+003 Octanol/air (Koa) model: 1.51E+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 = 198.7685 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.646 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 : 62.01 Log Koc: 1.792 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 = 2.160 (BCF = 144.4) log Kow used: 3.71 (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: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 1.14e-005 1.29 1000 Water 4.41 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.862 3.89e+004 0 Persistence Time: 7.84e+003 hr
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