- 13 of 13 defined stereocentres
Methyl (3beta,5beta,14beta,17beta)-14-amino-3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]androstane-17-carboxylate
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C(=O)OC)N)C)C)O)O)O
InChI=1S/C27H45NO7/c1-14-20(29)21(30)22(31)24(34-14)35-16-7-10-25(2)15(13-16)5-6-18-17(25)8-11-26(3)19(23(32)33-4)9-12-27(18,26)28/h14-22,24,29-31H,5-13,28H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,24-,25-,26+,27-/m0/s1
HKWLCBGLVAWZRK-CBYCSKBWSA-N
CSID:2338821, http://www.chemspider.com/Chemical-Structure.2338821.html (accessed 12:10, Apr 19, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.59 (Adapted Stein & Brown method) Melting Pt (deg C): 255.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-017 (Modified Grain method) Subcooled liquid VP: 1.68E-014 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): 51.41 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4003e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.546E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -16.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0693 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0947 (months ) Biowin4 (Primary Survey Model) : 3.3134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6074 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9376 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): 2.24E-012 Pa (1.68E-014 mm Hg) Log Koa (Koawin est ): 19.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+006 Octanol/air (Koa) model: 3.3E+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 = 117.2628 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.095 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 : 47.46 Log Koc: 1.676 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.265 (BCF = 18.42) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 6.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.015E+015 hours (8.394E+013 days) Half-Life from Model Lake : 2.198E+016 hours (9.158E+014 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.000335 2.19 1000 Water 14.1 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.133 1.3e+004 0 Persistence Time: 2.4e+003 hr
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