ChemSpider 2D Image | (4R,5S,6R,7R)-4-[(2-Amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-5,6,7,8-tetrahydroxy-2-oxooctanoic acid | C14H25NO12

(4R,5S,6R,7R)-4-[(2-Amino-2-deoxy-α-D-glucopyranosyl)oxy]-5,6,7,8-tetrahydroxy-2-oxooctanoic acid

  • Molecular FormulaC14H25NO12
  • Average mass399.348 Da
  • Monoisotopic mass399.137665 Da
  • ChemSpider ID166984
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(4R,5S,6R,7R)-4-[(2-Amino-2-deoxy-α-D-glucopyranosyl)oxy]-5,6,7,8-tetrahydroxy-2-oxooctanoic acid [ACD/IUPAC Name]
(4R,5S,6R,7R)-4-[(2-Amino-2-desoxy-α-D-glucopyranosyl)oxy]-5,6,7,8-tetrahydroxy-2-oxooctansäure [German] [ACD/IUPAC Name]
Acide (4R,5S,6R,7R)-4-[(2-amino-2-désoxy-α-D-glucopyranosyl)oxy]-5,6,7,8-tétrahydroxy-2-oxooctanoïque [French] [ACD/IUPAC Name]
D-manno-2-Octulosonic acid, 4-O-(2-amino-2-deoxy-α-D-glucopyranosyl)-3-deoxy- [ACD/Index Name]
147769-42-4 [RN]
4-O-(2-AMINO-2-DEOXY-A-GLUCOPYRANOSYL)-3-DEOXY-MANNO-2-OCTULOSONIC ACID
4-O-(2-Amino-2-deoxy-α-D-glucopyranosyl)-3-deoxy-D-manno-2-octulosonic acid
4-O-(2-Amino-2-deoxy-α-glucopyranosyl)-3-deoxy-manno-2-octulosonic acid
Glcn-kdo

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

Density: 1.7±0.1 g/cm3
Boiling Point: 801.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.7±6.0 kJ/mol
Flash Point: 438.5±34.3 °C
Index of Refraction: 1.635
Molar Refractivity: 84.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -3.15
ACD/LogD (pH 5.5): -6.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 240 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 108.5±5.0 dyne/cm
Molar Volume: 235.4±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) =  -7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-020  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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: -7.69 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.69  (KowWin est)
  Log Kaw used:  -27.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2003
   Biowin2 (Non-Linear Model)     :   0.5142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.8081  (days        )
   Biowin4 (Primary Survey Model) :   4.5871  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8772
   Biowin6 (MITI Non-Linear Model):   0.2504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2268
 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):  6.85E-015 Pa (5.14E-017 mm Hg)
  Log Koa (Koawin est  ): 19.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+008 
       Octanol/air (Koa) model:  1.28E+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 = 193.4669 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 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: -7.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+026  hours   (5.094E+024 days)
    Half-Life from Model Lake : 1.334E+027  hours   (5.557E+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       3.89e-011       1.33         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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