ChemSpider 2D Image | D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)- | C12H14N4O8

D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-

  • Molecular FormulaC12H14N4O8
  • Average mass342.262 Da
  • Monoisotopic mass342.081177 Da
  • ChemSpider ID143654
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

6-Deoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose [ACD/IUPAC Name]
6-Desoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose [German] [ACD/IUPAC Name]
6-Désoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose [French] [ACD/IUPAC Name]
D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-
D-Glucose, 6-deoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]- [ACD/Index Name]
108708-22-1 [RN]
6-Deoxy-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminoglucose
6-Deoxy-N-(7-nitrobenz-2-oxa-1,3-diazol-4-yl)aminoglucose;6-Deoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-glucose;6-deoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-D-Glucose;6-deoxy-6-[(7-nitro-4-benzofurazanyl)amino]-D-Glucose;benzo[c][1,2,5]oxad
N-(7-Nitrobenz-2-oxa-1,3-diazole)-glucosamine
NBDG
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 729.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.0±35.7 °C
Index of Refraction: 1.730
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.78
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.78
Polar Surface Area: 195 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 109.3±3.0 dyne/cm
Molar Volume: 195.5±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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-015  (Modified Grain method)
    Subcooled liquid VP: 2.79E-013 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):  3590
       log Kow used: 0.33 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -16.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2677
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1696
 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):  3.72E-011 Pa (2.79E-013 mm Hg)
  Log Koa (Koawin est  ): 16.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E+004 
       Octanol/air (Koa) model:  1.04E+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 =  97.0153 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.806E+014  hours   (3.669E+013 days)
    Half-Life from Model Lake : 9.607E+015  hours   (4.003E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000144        2.65         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr




                    

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