ChemSpider 2D Image | Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide | C10H10N4O5

Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide

  • Molecular FormulaC10H10N4O5
  • Average mass266.210 Da
  • Monoisotopic mass266.065125 Da
  • ChemSpider ID277349

More details:

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

1-Oxyde de 7-(4-morpholinyl)-4-nitro-2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
2,1,3-Benzoxadiazole, 7-(4-morpholinyl)-4-nitro-, 1-oxide [ACD/Index Name]
7-(4-Morpholinyl)-4-nitro-2,1,3-benzoxadiazol-1-oxid [German] [ACD/IUPAC Name]
7-(4-Morpholinyl)-4-nitro-2,1,3-benzoxadiazole 1-oxide [ACD/IUPAC Name]
Benzofurazan, 4-(4-morpholinyl)-7-nitro-, 3-oxide
18378-05-7 [RN]
7-morpholino-4-nitro-1-oxido-benzofurazan-1-ium
MLS003115151

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

NSC228082 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 517.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±32.9 °C
Index of Refraction: 1.752
Molar Refractivity: 61.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.91
ACD/KOC (pH 5.5): 92.31
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.91
ACD/KOC (pH 7.4): 92.33
Polar Surface Area: 110 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 83.5±7.0 dyne/cm
Molar Volume: 150.1±7.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 4.93E-007 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):  212.6
       log Kow used: 1.83 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.233E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2373
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1756  (months      )
   Biowin4 (Primary Survey Model) :   3.0561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2585
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3810
 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):  6.57E-005 Pa (4.93E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.622 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3957 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.9
      Log Koc:  2.396 

 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 = 0.706 (BCF = 5.087)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.287E+007  hours   (1.786E+006 days)
    Half-Life from Model Lake : 4.676E+008  hours   (1.948E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000551        3.01         1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

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