ChemSpider 2D Image | 4-[(E)-{(2Z)-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]hydrazono}methyl]-2-methoxyphenyl 2-methyl-3-nitrobenzoate | C19H17N7O6

4-[(E)-{(2Z)-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]hydrazono}methyl]-2-methoxyphenyl 2-methyl-3-nitrobenzoate

  • Molecular FormulaC19H17N7O6
  • Average mass439.382 Da
  • Monoisotopic mass439.124023 Da
  • ChemSpider ID7894273
  • Double-bond stereo - Double-bond stereo


More details:






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

2-Méthyl-3-nitrobenzoate de 4-[(E)-{(2Z)-[amino(4-amino-1,2,5-oxadiazol-3-yl)méthylène]hydrazono}méthyl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
4-[(E)-{(2Z)-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylen]hydrazono}methyl]-2-methoxyphenyl-2-methyl-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-[(E)-{(2Z)-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]hydrazono}methyl]-2-methoxyphenyl 2-methyl-3-nitrobenzoate [ACD/IUPAC Name]
Benzoic acid, 2-methyl-3-nitro-, 4-[(E)-[(2Z)-2-[amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]hydrazinylidene]methyl]-2-methoxyphenyl ester [ACD/Index Name]
[4-[(E)-[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methyl-3-nitrobenzoate
4-[(E)-{(2Z)-[amino(4-amino-1,2,5-oxadiazol-3-yl)methylidene]hydrazinylidene}methyl]-2-methoxyphenyl 2-methyl-3-nitrobenzoate
799772-32-0 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 727.6±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±3.0 kJ/mol
    Flash Point: 393.9±35.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 108.8±0.5 cm3
    #H bond acceptors: 13
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 124.96
    ACD/KOC (pH 5.5): 736.36
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 497.17
    ACD/KOC (pH 7.4): 2929.70
    Polar Surface Area: 197 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 65.0±7.0 dyne/cm
    Molar Volume: 285.4±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) =  3.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  601.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  259.87  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.86E-013  (Modified Grain method)
        Subcooled liquid VP: 6.86E-011 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):  1.093
           log Kow used: 3.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  503.33 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
           Hydrazines
           Benzyl Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.02E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.839E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.29  (KowWin est)
      Log Kaw used:  -17.908  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.198
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3603
       Biowin2 (Non-Linear Model)     :   0.3227
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9309  (months      )
       Biowin4 (Primary Survey Model) :   3.2346  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3199
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2968
     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):  9.15E-009 Pa (6.86E-011 mm Hg)
      Log Koa (Koawin est  ): 21.198
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  328 
           Octanol/air (Koa) model:  3.87E+008 
       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 =  65.9587 E-12 cm3/molecule-sec
          Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.946 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    :  2.065E+004
          Log Koc:  4.315 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.489E+000  L/mol-sec
      Kb Half-Life at pH 8:      20.291  hours  
      Kb Half-Life at pH 7:       8.454  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.835 (BCF = 68.37)
           log Kow used: 3.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.064E+016  hours   (1.693E+015 days)
        Half-Life from Model Lake : 4.433E+017  hours   (1.847E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               9.07  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.91  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       3.41e-009       3.89         1000       
       Water     9.66            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.491           1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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