ChemSpider 2D Image | streptobiosamine | C13H23NO9

streptobiosamine

  • Molecular FormulaC13H23NO9
  • Average mass337.323 Da
  • Monoisotopic mass337.137268 Da
  • ChemSpider ID16739596
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

126-05-6 [RN]
5-Deoxy-2-O-[2-deoxy-2-(methylamino)-a-L-glucopyranosyl]-3-C-formyl-L-lyxose
5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-formyl-L-lyxose [ACD/IUPAC Name]
5-Desoxy-2-O-[2-desoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-formyl-L-lyxose [German] [ACD/IUPAC Name]
5-Désoxy-2-O-[2-désoxy-2-(méthylamino)-α-L-glucopyranosyl]-3-C-formyl-L-lyxose [French] [ACD/IUPAC Name]
L-Lyxose, 5-deoxy-2-O-(2-deoxy-2-(methylamino)-α-L-glucopyranosyl)-3-C-formyl-
L-Lyxose, 5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-formyl- [ACD/Index Name]
streptobiosamine
(2R,3R)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-methylamino-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-2-(1-hydroxyethyl)succinaldehyde
(2R,3R)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methylaminooxan-2-yl]oxy-2-hydroxy-2-(1-hydroxyethyl)butanedial
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6ZAD1S6UK5 [DBID]
UNII:6ZAD1S6UK5 [DBID]
UNII-6ZAD1S6UK5 [DBID]
  • Miscellaneous
    • Chemical Class:

      An amino disaccharide that is a 2-deoxy-2-(methylamino)-<stereo>alpha</stereo>-<stereo>L</stereo>-glucopyranose ring joined to a <stereo>L</stereo>-lyxose with a formyl substituent at position 3. ChEBI CHEBI:9283
      An amino disaccharide that is a 2-deoxy-2-(methylamino)-alpha-L-glucopyranose ring joined to a L-lyxose with a formyl substituent at position 3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9283

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 579.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.5±6.0 kJ/mol
Flash Point: 304.1±30.1 °C
Index of Refraction: 1.569
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.48
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.70
Polar Surface Area: 166 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 230.7±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-014  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  1e+006
       log Kow used: -4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.15  (KowWin est)
  Log Kaw used:  -18.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9332  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2909
   Biowin6 (MITI Non-Linear Model):   0.8597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6732
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.31E-010 Pa (3.23E-012 mm Hg)
  Log Koa (Koawin est  ): 14.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+003 
       Octanol/air (Koa) model:  55.1 
   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 = 289.6228 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.590 Min
   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 = 0.500 (BCF = 3.162)
       log Kow used: -4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+017  hours   (5.804E+015 days)
    Half-Life from Model Lake :  1.52E+018  hours   (6.331E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.35e-008       0.886        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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