ChemSpider 2D Image | 7-(1-Azepanyl)-N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine | C19H21N5O4

7-(1-Azepanyl)-N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID2179646

More details:






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

2,1,3-Benzoxadiazol-5-amine, 7-(hexahydro-1H-azepin-1-yl)-N-(2-methoxyphenyl)-4-nitro- [ACD/Index Name]
7-(1-Azepanyl)-N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amin [German] [ACD/IUPAC Name]
7-(1-Azepanyl)-N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine [ACD/IUPAC Name]
7-(1-Azépanyl)-N-(2-méthoxyphényl)-4-nitro-2,1,3-benzoxadiazol-5-amine [French] [ACD/IUPAC Name]
353507-64-9 [RN]
7-(1-azepanyl)-4-nitro-5-(2-methoxyanilino)-2,1,3-benzoxadiazole
7-(azepan-1-yl)-N-(2-methoxyphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
AC1MEMTQ
AGN-PC-0KMLCK
AKOS001487318
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-604/13600006 [DBID]
ChemDiv1_006695 [DBID]
EU-0041216 [DBID]
ZINC04622072 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.6±32.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1555.63
    ACD/KOC (pH 5.5): 6704.46
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1555.63
    ACD/KOC (pH 7.4): 6704.48
    Polar Surface Area: 109 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 284.7±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) =  6.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  526.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
        Subcooled liquid VP: 5.97E-009 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):  0.01085
           log Kow used: 6.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.8856 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.00E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.009E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.50  (KowWin est)
      Log Kaw used:  -10.786  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.286
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0471
       Biowin2 (Non-Linear Model)     :   0.0011
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7344  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8669  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5035
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8294
     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):  7.96E-007 Pa (5.97E-009 mm Hg)
      Log Koa (Koawin est  ): 17.286
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.77 
           Octanol/air (Koa) model:  4.74E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 270.4352 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.477 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.317E+004
          Log Koc:  4.635 
    
     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 = 4.307 (BCF = 2.027e+004)
           log Kow used: 6.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.866E+009  hours   (1.194E+008 days)
        Half-Life from Model Lake : 3.127E+010  hours   (1.303E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.43  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    92.66  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       8.34e-005       0.949        1000       
       Water     0.811           4.32e+003    1000       
       Soil      55.3            8.64e+003    1000       
       Sediment  43.9            3.89e+004    0          
         Persistence Time: 1.41e+004 hr
    
    
    
    
                        

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