ChemSpider 2D Image | 2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose | C12H23NO10

2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose

  • Molecular FormulaC12H23NO10
  • Average mass341.312 Da
  • Monoisotopic mass341.132202 Da
  • ChemSpider ID106391

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

13000-25-4 [RN]
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose [ACD/IUPAC Name]
2-Amino-2-desoxy-4-O-β-D-galactopyranosyl-D-glucose [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-4-O-β-D-galactopyranosyl-D-glucose [French] [ACD/IUPAC Name]
D-Glucose, 2-amino-2-deoxy-4-O-β-D-galactopyranosyl- [ACD/Index Name]
2-Amino-2-deoxy-4-O-β-δ-galactopyranosyl-δ-glucose
β-δ-galactopyranosyl-(1->4)-2-amino-2-deoxy-δ-glucose
β-δ-galactopyranosyl-(1->4)-δ-glucosamine
(2R,3R,4S,5R)-2-amino-3,5,6-trihydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:25001 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 767.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.4±6.0 kJ/mol
Flash Point: 417.8±32.9 °C
Index of Refraction: 1.622
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -3.36
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 100.2±5.0 dyne/cm
Molar Volume: 209.0±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) =  -6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 4.94E-014 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: -6.23 (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
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.174E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.23  (KowWin est)
  Log Kaw used:  -21.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4399
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5941  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4819  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2307
   Biowin6 (MITI Non-Linear Model):   0.8530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1366
 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):  6.59E-012 Pa (4.94E-014 mm Hg)
  Log Koa (Koawin est  ): 15.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+005 
       Octanol/air (Koa) model:  789 
   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 = 185.6282 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.691 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: -6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+020  hours   (1.006E+019 days)
    Half-Life from Model Lake : 2.634E+021  hours   (1.097E+020 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       4.77e-009       1.38         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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