ChemSpider 2D Image | N-(2-Ethyl-2H-tetrazol-5-yl)-2-methyl-3-nitrobenzamide | C11H12N6O3

N-(2-Ethyl-2H-tetrazol-5-yl)-2-methyl-3-nitrobenzamide

  • Molecular FormulaC11H12N6O3
  • Average mass276.251 Da
  • Monoisotopic mass276.097076 Da
  • ChemSpider ID828226

More details:






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

Benzamide, N-(2-ethyl-2H-tetrazol-5-yl)-2-methyl-3-nitro- [ACD/Index Name]
N-(2-Ethyl-2H-tetrazol-5-yl)-2-methyl-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-2H-tetrazol-5-yl)-2-methyl-3-nitrobenzamide [ACD/IUPAC Name]
N-(2-Éthyl-2H-tétrazol-5-yl)-2-méthyl-3-nitrobenzamide [French] [ACD/IUPAC Name]
919979-70-7 [RN]
N-(2-Ethyl-2H-tetrazol-5-yl)-2-methyl-3-nitro-benzamide
N-(2-ethyltetrazol-5-yl)-2-methyl-3-nitrobenzamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 70.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.49
    ACD/KOC (pH 5.5): 132.71
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.41
    ACD/KOC (pH 7.4): 131.12
    Polar Surface Area: 119 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 64.2±7.0 dyne/cm
    Molar Volume: 183.3±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) =  1.09
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  475.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  201.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
        Subcooled liquid VP: 1.1E-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):  807.1
           log Kow used: 1.09 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5474 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.71E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.846E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (KowWin est)
      Log Kaw used:  -12.155  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.245
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5758
       Biowin2 (Non-Linear Model)     :   0.4615
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0547
       Biowin6 (MITI Non-Linear Model):   0.0029
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6575
     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):  1.47E-005 Pa (1.1E-007 mm Hg)
      Log Koa (Koawin est  ): 13.245
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.205 
           Octanol/air (Koa) model:  4.32 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.881 
           Mackay model           :  0.942 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.4540 E-12 cm3/molecule-sec
          Half-Life =     4.359 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    52.303 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1199
          Log Koc:  3.079 
    
     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 = 0.138 (BCF = 1.374)
           log Kow used: 1.09 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.691E+010  hours   (2.371E+009 days)
        Half-Life from Model Lake : 6.208E+011  hours   (2.587E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       2.54e-006       105          1000       
       Water     39.6            900          1000       
       Soil      60.4            1.8e+003     1000       
       Sediment  0.0853          8.1e+003     0          
         Persistence Time: 1.07e+003 hr
    
    
    
    
                        

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