ChemSpider 2D Image | 2-Acetamido-2-deoxy-3-O-hexopyranuronosyl-4-O-sulfohexopyranose | C14H23NO15S

2-Acetamido-2-deoxy-3-O-hexopyranuronosyl-4-O-sulfohexopyranose

  • Molecular FormulaC14H23NO15S
  • Average mass477.395 Da
  • Monoisotopic mass477.078827 Da
  • ChemSpider ID3570966

More details:

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

2-Acetamido-2-deoxy-3-O-hexopyranuronosyl-4-O-sulfohexopyranose [ACD/IUPAC Name]
2-Acetamido-2-desoxy-3-O-hexopyranuronosyl-4-O-sulfohexopyranose [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-3-O-hexopyranuronosyl-4-O-sulfohexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 2-(acetylamino)-2-deoxy-3-O-hexopyranuronosyl-, 4-(hydrogen sulfate) [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -4.47
ACD/LogD (pH 5.5): -9.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 267 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 112.4±5.0 dyne/cm
Molar Volume: 255.0±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) =  -5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  805.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-025  (Modified Grain method)
    Subcooled liquid VP: 6.02E-022 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: -5.09 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.349E-032 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.09  (KowWin est)
  Log Kaw used:  -33.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5547
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2284  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3680  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6880
 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):  8.03E-020 Pa (6.02E-022 mm Hg)
  Log Koa (Koawin est  ): 28.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+013 
       Octanol/air (Koa) model:  3.67E+015 
   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 = 162.2918 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 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: -5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.618E+031  hours   (4.008E+030 days)
    Half-Life from Model Lake : 1.049E+033  hours   (4.372E+031 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       1.48e-012       1.58         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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