ChemSpider 2D Image | 4-O-(2-Azido-2-deoxy-beta-D-mannopyranosyl)-6-deoxy-alpha-L-mannopyranose | C12H21N3O9

4-O-(2-Azido-2-deoxy-β-D-mannopyranosyl)-6-deoxy-α-L-mannopyranose

  • Molecular FormulaC12H21N3O9
  • Average mass351.310 Da
  • Monoisotopic mass351.127777 Da
  • ChemSpider ID112672

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4-O-(2-Azido-2-deoxy-β-D-mannopyranosyl)-6-deoxy-α-L-mannopyranose [ACD/IUPAC Name]
4-O-(2-Azido-2-desoxy-β-D-mannopyranosyl)-6-desoxy-α-L-mannopyranose [German] [ACD/IUPAC Name]
4-O-(2-Azido-2-désoxy-β-D-mannopyranosyl)-6-désoxy-α-L-mannopyranose [French] [ACD/IUPAC Name]
α-L-Mannopyranose, 4-O-(2-azido-2-deoxy-β-D-mannopyranosyl)-6-deoxy- [ACD/Index Name]
(2R,3R,4S,5R,6S)-5-[(2S,3S,4R,5S,6R)-3-Azido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxane-2,3,4-triol
145621-07-4 [RN]
2AMR
2-Azido-2-deoxymannopyranosyl-(1,4)-rhamnopyranose
2-AZIDO-2-DEOXYMANNOPYRANOSYL-[1,4]-RHAMNOPYRANOSE
2-Azido-2-β-D-mannopyranosyl-(1,4)-L-rhamnopyranose

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.96
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.96
Polar Surface Area: 161 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -10.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-022  (Modified Grain method)
    Subcooled liquid VP: 5.06E-019 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: -10.04 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -10.04  (KowWin est)
  Log Kaw used:  -25.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3544  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0869  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8002
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7641
 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):  6.75E-017 Pa (5.06E-019 mm Hg)
  Log Koa (Koawin est  ): 15.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+010 
       Octanol/air (Koa) model:  1.56E+003 
   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 = 159.0956 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.807 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    :  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: -10.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.131E+024  hours   (1.305E+023 days)
    Half-Life from Model Lake : 3.416E+025  hours   (1.423E+024 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       5.49e-008       1.61         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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