ChemSpider 2D Image | 2-Amino-2-deoxy-1,3,4,6-tetrakis-O-(trimethylsilyl)hexopyranose | C18H45NO5Si4

2-Amino-2-deoxy-1,3,4,6-tetrakis-O-(trimethylsilyl)hexopyranose

  • Molecular FormulaC18H45NO5Si4
  • Average mass467.896 Da
  • Monoisotopic mass467.237488 Da
  • ChemSpider ID506630

More details:






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

2-Amino-2-deoxy-1,3,4,6-tetrakis-O-(trimethylsilyl)hexopyranose [ACD/IUPAC Name]
2-Amino-2-desoxy-1,3,4,6-tetrakis-O-(trimethylsilyl)hexopyranose [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-1,3,4,6-tétrakis-O-(triméthylsilyl)hexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 2-amino-2-deoxy-1,3,4,6-tetrakis-O-(trimethylsilyl)- [ACD/Index Name]
D-(+)-Glucosamine, O,O,O,O-tetrakis(trimethylsilyl)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 197.1±28.7 °C
Index of Refraction: 1.451
Molar Refractivity: 130.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 43.68
ACD/KOC (pH 5.5): 122.25
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2133.16
ACD/KOC (pH 7.4): 5969.86
Polar Surface Area: 72 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 24.8±5.0 dyne/cm
Molar Volume: 485.1±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-006  (Modified Grain method)
    Subcooled liquid VP: 4.04E-005 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):  1.095
       log Kow used: 4.72 (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
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -8.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3313
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   3.2062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5286
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0245
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00539 Pa (4.04E-005 mm Hg)
  Log Koa (Koawin est  ): 13.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  8.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0197 
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5432 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.773E+005
      Log Koc:  5.761 

 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 = 2.932 (BCF = 855.1)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+007  hours   (1.478E+006 days)
    Half-Life from Model Lake :  3.87E+008  hours   (1.613E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.000154        2.15         1000       
   Water     7.13            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 3.23e+003 hr




                    

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