ChemSpider 2D Image | 4-Nitrophenyl 2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranoside | C14H18N2O11S

4-Nitrophenyl 2-acetamido-2-deoxy-6-O-sulfo-β-D-glucopyranoside

  • Molecular FormulaC14H18N2O11S
  • Average mass422.365 Da
  • Monoisotopic mass422.063141 Da
  • ChemSpider ID117655
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-Acétamido-2-désoxy-6-O-sulfo-β-D-glucopyranoside de 4-nitrophényle [French] [ACD/IUPAC Name]
4-Nitrophenyl 2-acetamido-2-deoxy-6-O-sulfo-β-D-glucopyranoside [ACD/IUPAC Name]
4-Nitrophenyl-2-acetamido-2-desoxy-6-O-sulfo-β-D-glucopyranosid [German] [ACD/IUPAC Name]
80095-44-9 [RN]
β-D-Glucopyranoside, 4-nitrophenyl 2-(acetylamino)-2-deoxy-, 6-(hydrogen sulfate) [ACD/Index Name]
(3S,6S,2R,4R,5R)-5-(ACETYLAMINO)-3,4-DIHYDROXY-6-(4-NITROPHENOXY)-2H-3,4,5,6- TETRAHYDROPYRAN-2-YL]
4-nitrophenyl 2-acetamido-2-deoxy-6-O-sulfo-??-d-glucopyranoside
4-Nitrophenyl2-acetamido-2-deoxy-b-D-glucopyranoside-6-sulfatepotassiumsalt
Npsadg
Pnp-glcnac-6-SO4

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -4.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 86.3±5.0 dyne/cm
Molar Volume: 251.6±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) =  -2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-020  (Modified Grain method)
    Subcooled liquid VP: 2.24E-017 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):  1.33e+004
       log Kow used: -2.90 (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 :   1.25E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.360E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.90  (KowWin est)
  Log Kaw used:  -26.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5536
   Biowin2 (Non-Linear Model)     :   0.1478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6617  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0024
 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):  2.99E-015 Pa (2.24E-017 mm Hg)
  Log Koa (Koawin est  ): 23.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+009 
       Octanol/air (Koa) model:  6.05E+010 
   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 =  68.7297 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.867 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]:
    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: -2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.626E+024  hours   (4.011E+023 days)
    Half-Life from Model Lake :  1.05E+026  hours   (4.375E+024 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       1.52e-010       3.73         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement