ChemSpider 2D Image | 2-Amino-2-deoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)hexose | C18H45NO5Si4

2-Amino-2-deoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)hexose

  • Molecular FormulaC18H45NO5Si4
  • Average mass467.896 Da
  • Monoisotopic mass467.237488 Da
  • ChemSpider ID506622

More details:

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

2-Amino-2-deoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)hexose [ACD/IUPAC Name]
2-Amino-2-desoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)hexose [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-3,4,5,6-tétrakis-O-(triméthylsilyl)hexose [French] [ACD/IUPAC Name]
Hexose, 2-amino-2-deoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)- [ACD/Index Name]
D-Galactose, 2-amino-2-deoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)-
D-Glucose, 2-amino-2-deoxy-3,4,5,6-tetrakis-O-(trimethylsilyl)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 410.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.1±28.7 °C
Index of Refraction: 1.440
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.09
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 136056.39
ACD/KOC (pH 5.5): 161216.98
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 146071.84
ACD/KOC (pH 7.4): 173084.58
Polar Surface Area: 80 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 496.6±3.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-006  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  3.909
       log Kow used: 4.07 (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
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9632
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2119  (months      )
   Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3835
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4563
 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):  0.00709 Pa (5.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000423 
       Octanol/air (Koa) model:  0.0698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7817 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.417E+005
      Log Koc:  5.807 

 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 = 2.434 (BCF = 271.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.254E+006  hours   (5.225E+004 days)
    Half-Life from Model Lake : 1.368E+007  hours   (5.7E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.0043          1.61         1000       
   Water     8.87            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.15            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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