ChemSpider 2D Image | 2-Acetamido-2-deoxy-6-O-beta-D-galactopyranosyl-D-galactose | C14H25NO11

2-Acetamido-2-deoxy-6-O-β-D-galactopyranosyl-D-galactose

  • Molecular FormulaC14H25NO11
  • Average mass383.348 Da
  • Monoisotopic mass383.142761 Da
  • ChemSpider ID168709

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-Acetamido-2-deoxy-6-O-β-D-galactopyranosyl-D-galactose [ACD/IUPAC Name]
2-Acetamido-2-desoxy-6-O-β-D-galactopyranosyl-D-galactose [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-6-O-β-D-galactopyranosyl-D-galactose [French] [ACD/IUPAC Name]
D-Galactose, 2-(acetylamino)-2-deoxy-6-O-β-D-galactopyranosyl- [ACD/Index Name]
6-O-galactopyranosyl-2-acetamido-2-deoxygalactose
72142-81-5 [RN]
D-Galactose, 2-(acetylamino)-2-deoxy-6-O-β-D-galactopyranosyl-, (8S-cis)-
β-D-Gal(1-6)-galnac
β-Galactose(1-6)-N-acetylgalactosamine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 858.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.7±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: -3.95
ACD/LogD (pH 5.5): -3.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
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) =  -7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-020  (Modified Grain method)
    Subcooled liquid VP: 6.2E-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: -7.16 (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 :   1.45E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.16  (KowWin est)
  Log Kaw used:  -24.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.067
      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):  8.27E-015 Pa (6.2E-017 mm Hg)
  Log Koa (Koawin est  ): 17.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+008 
       Octanol/air (Koa) model:  2.86E+004 
   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 = 156.2799 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.821 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: -7.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.906E+022  hours   (3.294E+021 days)
    Half-Life from Model Lake : 8.625E+023  hours   (3.594E+022 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       1.55e-008       1.64         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


Advertisement