ChemSpider 2D Image | 2-Acetamido-2-deoxy-6-O-(6-deoxyhexopyranosyl)hexopyranose | C14H25NO10

2-Acetamido-2-deoxy-6-O-(6-deoxyhexopyranosyl)hexopyranose

  • Molecular FormulaC14H25NO10
  • Average mass367.349 Da
  • Monoisotopic mass367.147858 Da
  • ChemSpider ID4260887

More details:

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

2-Acetamido-2-deoxy-6-O-(6-deoxyhexopyranosyl)hexopyranose [ACD/IUPAC Name]
2-Acetamido-2-desoxy-6-O-(6-desoxyhexopyranosyl)hexopyranose [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-6-O-(6-désoxyhexopyranosyl)hexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 2-(acetylamino)-2-deoxy-6-O-(6-deoxyhexopyranosyl)- [ACD/Index Name]
2-ACETAMIDO-2-DEOXY-6-O-(α-L-FUCOPYRANOSYL)-D-GLUCOPYRANOSE
33639-80-4 [RN]
N-(2,4,5-TRIHYDROXY-6-{[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]METHYL}OXAN-3-YL)ACETAMIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 736.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.7±6.0 kJ/mol
Flash Point: 399.2±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -2.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.33
Polar Surface Area: 178 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 235.8±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) =  -3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-015 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: -3.40 (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 :   1.11E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.40  (KowWin est)
  Log Kaw used:  -23.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6931
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2670  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2706  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8918
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5544
 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):  1.73E-013 Pa (1.3E-015 mm Hg)
  Log Koa (Koawin est  ): 19.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+007 
       Octanol/air (Koa) model:  2.15E+007 
   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 = 169.1520 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 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: -3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.011E+022  hours   (4.212E+020 days)
    Half-Life from Model Lake : 1.103E+023  hours   (4.595E+021 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       5.06e-009       1.52         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


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