ChemSpider 2D Image | 2-Methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,5-dinitrobenzamide | C12H10N4O6

2-Methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,5-dinitrobenzamide

  • Molecular FormulaC12H10N4O6
  • Average mass306.231 Da
  • Monoisotopic mass306.060028 Da
  • ChemSpider ID1510034

More details:

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

2-Methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,5-dinitrobenzamid [German] [ACD/IUPAC Name]
2-Methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,5-dinitrobenzamide [ACD/IUPAC Name]
2-Méthyl-N-(5-méthyl-1,2-oxazol-3-yl)-3,5-dinitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-N-(5-methyl-3-isoxazolyl)-3,5-dinitro- [ACD/Index Name]
(2-methyl-3,5-dinitrophenyl)-N-(5-methylisoxazol-3-yl)carboxamide
2-methyl-N-(5-methyl-3-isoxazolyl)-3,5-dinitrobenzamide
2-methyl-N-(5-methylisoxazol-3-yl)-3,5-dinitrobenzamide
2-Methyl-N-(5-methyl-isoxazol-3-yl)-3,5-dinitro-benzamide
349541-28-2 [RN]
MFCD02862656

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

BAS 03034419 [DBID]
ZINC02377004 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 436.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.7±28.7 °C
    Index of Refraction: 1.659
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 17.89
    ACD/KOC (pH 5.5): 274.30
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.86
    ACD/KOC (pH 7.4): 273.80
    Polar Surface Area: 147 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 200.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.02E-008 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):  178.8
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -14.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3112
   Biowin2 (Non-Linear Model)     :   0.0751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9793  (months      )
   Biowin4 (Primary Survey Model) :   3.2575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3399
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1898
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  1.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.5597 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  715.7
      Log Koc:  2.855 

 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 = 0.572 (BCF = 3.73)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.199E+012  hours   (1.75E+011 days)
    Half-Life from Model Lake : 4.581E+013  hours   (1.909E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       8.77e-008       1.69         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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