ChemSpider 2D Image | N-Acetylhyalobiuronic acid | C14H23NO12

N-Acetylhyalobiuronic acid

  • Molecular FormulaC14H23NO12
  • Average mass397.332 Da
  • Monoisotopic mass397.122040 Da
  • ChemSpider ID2339527

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

13551-21-8 [RN]
2-Acetamido-2-deoxy-3-O-β-D-glucopyranuronosyl-D-glucose [ACD/IUPAC Name]
2-Acetamido-2-desoxy-3-O-β-D-glucopyranuronosyl-D-glucose [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-3-O-β-D-glucopyranuronosyl-D-glucose [French] [ACD/IUPAC Name]
D-Glucose, 2-(acetylamino)-2-deoxy-3-O-β-D-glucopyranuronosyl- [ACD/Index Name]
N-Acetylhyalobiuronic acid
(2S,3S,4S,5R,6R)-6-[(1R,2R,3R)-1-[(1R)-1-acetamido-2-keto-ethyl]-2,3,4-trihydroxy-butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-[(1R,2R,3R)-1-[(1R)-1-acetamido-2-oxoethyl]-2,3,4-trihydroxybutoxy]-3,4,5-trihydroxy-2-tetrahydropyrancarboxylic acid
(2S,3S,4S,5R,6R)-6-[(1R,2R,3R)-1-[(1R)-1-acetamido-2-oxo-ethyl]-2,3,4-trihydroxy-butoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B49ZT2M2RX [DBID]
UNII:B49ZT2M2RX [DBID]
UNII-B49ZT2M2RX [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 920.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.0±6.0 kJ/mol
Flash Point: 510.6±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 83.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.72
ACD/LogD (pH 5.5): -6.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 96.9±5.0 dyne/cm
Molar Volume: 239.1±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) =  -6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-021  (Modified Grain method)
    Subcooled liquid VP: 5.16E-018 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: -6.05 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.096E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.05  (KowWin est)
  Log Kaw used:  -27.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3835
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5963  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.8193  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1284
   Biowin6 (MITI Non-Linear Model):   0.7373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3399
 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):  6.88E-016 Pa (5.16E-018 mm Hg)
  Log Koa (Koawin est  ): 21.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+009 
       Octanol/air (Koa) model:  3.41E+008 
   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 = 166.8614 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.769 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: -6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.434E+025  hours   (3.097E+024 days)
    Half-Life from Model Lake : 8.109E+026  hours   (3.379E+025 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       2.21e-010       1.54         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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