ChemSpider 2D Image | Benzyl 2-acetamido-3-O-benzoyl-2-deoxyhexopyranoside | C22H25NO7

Benzyl 2-acetamido-3-O-benzoyl-2-deoxyhexopyranoside

  • Molecular FormulaC22H25NO7
  • Average mass415.436 Da
  • Monoisotopic mass415.163116 Da
  • ChemSpider ID3536644

More details:

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

2-Acétamido-3-O-benzoyl-2-désoxyhexopyranoside de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-acetamido-3-O-benzoyl-2-deoxyhexopyranoside [ACD/IUPAC Name]
Benzyl-2-acetamido-3-O-benzoyl-2-desoxyhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside, phenylmethyl 2-(acetylamino)-2-deoxy-, 3-benzoate [ACD/Index Name]
[5-ACETAMIDO-3-HYDROXY-2-(HYDROXYMETHYL)-6-PHENYLMETHOXYOXAN-4-YL] BENZOATE
3-acetamido-2-(benzyloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl benzoate
5-(acetylamino)-3-hydroxy-2-(hydroxymethyl)-6-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyran-4-yl benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 663.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 355.1±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.93
ACD/KOC (pH 5.5): 521.79
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.93
ACD/KOC (pH 7.4): 521.79
Polar Surface Area: 114 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 61.0±5.0 dyne/cm
Molar Volume: 312.0±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-017  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  104.3
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97956 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.981E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -20.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9319  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4103
   Biowin6 (MITI Non-Linear Model):   0.0304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1905
 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):  2.12E-012 Pa (1.59E-014 mm Hg)
  Log Koa (Koawin est  ): 21.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  1.65E+009 
   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 =  75.8622 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 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]:
  Total Kb for pH > 8 at 25 deg C :  8.766E-004  L/mol-sec
  Kb Half-Life at pH 8:      25.055  years  
  Kb Half-Life at pH 7:     250.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.113 (BCF = 0.7704)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.063E+018  hours   (3.36E+017 days)
    Half-Life from Model Lake : 8.796E+019  hours   (3.665E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.67e-007       3.38         1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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