ChemSpider 2D Image | GlcNAc-beta-1,2-Man | C14H25NO11

GlcNAc-β-1,2-Man

  • Molecular FormulaC14H25NO11
  • Average mass383.348 Da
  • Monoisotopic mass383.142761 Da
  • ChemSpider ID168114

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-O-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-D-mannopyranose [ACD/IUPAC Name]
2-O-(2-Acetamido-2-deoxy-β-D-glucopyranosyl)-D-mannose [ACD/IUPAC Name]
2-O-(2-Acetamido-2-desoxy-β-D-glucopyranosyl)-D-mannose [German] [ACD/IUPAC Name]
2-O-(2-Acétamido-2-désoxy-β-D-glucopyranosyl)-D-mannose [French] [ACD/IUPAC Name]
34621-73-3 [RN]
D-Mannose, 2-O-[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]- [ACD/Index Name]
GlcNAc-β-1,2-Man
N-Acetyl-glucosamine mannose
N-Acetylglucosaminyl-β-1,2-mannose
β-1-2 N-acetylglucosamine mannose
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 858.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.8±6.0 kJ/mol
Flash Point: 472.8±34.3 °C
Index of Refraction: 1.601
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.48
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 89.5±5.0 dyne/cm
Molar Volume: 242.3±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) =  -6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-020  (Modified Grain method)
    Subcooled liquid VP: 4.6E-017 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: -6.16 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.16  (KowWin est)
  Log Kaw used:  -24.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4762
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4226  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5834  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1994
   Biowin6 (MITI Non-Linear Model):   0.8500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3119
 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):  6.13E-015 Pa (4.6E-017 mm Hg)
  Log Koa (Koawin est  ): 18.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E+008 
       Octanol/air (Koa) model:  8.07E+005 
   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 = 158.6333 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 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: -6.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+023  hours   (9.275E+021 days)
    Half-Life from Model Lake : 2.428E+024  hours   (1.012E+023 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       7.48e-009       1.62         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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