ChemSpider 2D Image | Phenyl 2,4,6-tri-O-acetyl-3-azido-3-deoxy-1-thio-beta-D-mannopyranoside | C18H21N3O7S

Phenyl 2,4,6-tri-O-acetyl-3-azido-3-deoxy-1-thio-β-D-mannopyranoside

  • Molecular FormulaC18H21N3O7S
  • Average mass423.440 Da
  • Monoisotopic mass423.110016 Da
  • ChemSpider ID20573539

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,4,6-Tri-O-acétyl-3-azido-3-désoxy-1-thio-β-D-mannopyranoside de phényle [French] [ACD/IUPAC Name]
Phenyl 2,4,6-tri-O-acetyl-3-azido-3-deoxy-1-thio-β-D-mannopyranoside [ACD/IUPAC Name]
Phenyl-2,4,6-tri-O-acetyl-3-azido-3-desoxy-1-thio-β-D-mannopyranosid [German] [ACD/IUPAC Name]
β-D-Mannopyranoside, phenyl 3-azido-3-deoxy-1-thio-, 2,4,6-triacetate [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.93
ACD/KOC (pH 5.5): 1582.23
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.93
ACD/KOC (pH 7.4): 1582.23
Polar Surface Area: 126 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-015  (Modified Grain method)
    Subcooled liquid VP: 6.06E-012 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: -4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.47  (KowWin est)
  Log Kaw used:  -21.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8487
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.1418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3822
 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):  8.08E-010 Pa (6.06E-012 mm Hg)
  Log Koa (Koawin est  ): 17.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+003 
       Octanol/air (Koa) model:  4.53E+004 
   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 = 158.3015 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  107.1
      Log Koc:  2.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.688E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.842  days   
  Kb Half-Life at pH 7:     298.416  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+020  hours   (1.119E+019 days)
    Half-Life from Model Lake : 2.931E+021  hours   (1.221E+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       1.83e-011       1.62         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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