ChemSpider 2D Image | N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}-alpha-D-glucopyranosylamine | C16H21N3O8S

N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}-α-D-glucopyranosylamine

  • Molecular FormulaC16H21N3O8S
  • Average mass415.418 Da
  • Monoisotopic mass415.104950 Da
  • ChemSpider ID8607418

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}-α-D-glucopyranosylamin [German] [ACD/IUPAC Name]
N-{4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}-α-D-glucopyranosylamine [ACD/IUPAC Name]
N-{4-[(5-Méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}-α-D-glucopyranosylamine [French] [ACD/IUPAC Name]
α-D-Glucopyranosylamine, N-[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 722.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.9±35.7 °C
Index of Refraction: 1.682
Molar Refractivity: 96.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.33
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 183 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 94.5±3.0 dyne/cm
Molar Volume: 253.4±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) =  -0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-018  (Modified Grain method)
    Subcooled liquid VP: 7.17E-016 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):  8350
       log Kow used: -0.62 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.445E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.62  (KowWin est)
  Log Kaw used:  -20.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6583
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7026  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1588
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2064
 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):  9.56E-014 Pa (7.17E-016 mm Hg)
  Log Koa (Koawin est  ): 19.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.14E+007 
       Octanol/air (Koa) model:  9.53E+006 
   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 = 388.8075 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.807 Min
   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    :  34.83
      Log Koc:  1.542 

 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: -0.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.903E+018  hours   (3.293E+017 days)
    Half-Life from Model Lake : 8.621E+019  hours   (3.592E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.07e-006       0.66         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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