ChemSpider 2D Image | 4-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzamide | C13H13ClN4O3

4-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzamide

  • Molecular FormulaC13H13ClN4O3
  • Average mass308.720 Da
  • Monoisotopic mass308.067627 Da
  • ChemSpider ID4311541

More details:






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

4-Chlor-N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzamid [German] [ACD/IUPAC Name]
4-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzamide [ACD/IUPAC Name]
4-Chloro-N-[3-(1H-imidazol-1-yl)propyl]-3-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, 4-chloro-N-[3-(1H-imidazol-1-yl)propyl]-3-nitro- [ACD/Index Name]
349096-31-7 [RN]
4-chloro-N-(3-imidazol-1-ylpropyl)-3-nitrobenzamide
4-Chloro-N-(3-imidazol-1-yl-propyl)-3-nitro-benzamide
4-CHLORO-N-[3-(IMIDAZOL-1-YL)PROPYL]-3-NITROBENZAMIDE
MFCD02054239

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

ZINC04663852 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 553.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.4±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 78.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.98
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.37
    ACD/KOC (pH 7.4): 131.64
    Polar Surface Area: 93 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 217.1±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) =  2.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  524.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.82E-011  (Modified Grain method)
        Subcooled liquid VP: 6.54E-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):  38
           log Kow used: 2.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  161.23 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.72E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.153E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.42  (KowWin est)
      Log Kaw used:  -11.954  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.374
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3233
       Biowin2 (Non-Linear Model)     :   0.0389
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0865  (months      )
       Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0636
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8427
     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):  8.72E-007 Pa (6.54E-009 mm Hg)
      Log Koa (Koawin est  ): 14.374
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.44 
           Octanol/air (Koa) model:  58.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.992 
           Mackay model           :  0.996 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  48.9283 E-12 cm3/molecule-sec
          Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.623 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1148
          Log Koc:  3.060 
    
     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 = 1.165 (BCF = 14.61)
           log Kow used: 2.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.782E+010  hours   (1.576E+009 days)
        Half-Life from Model Lake : 4.126E+011  hours   (1.719E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.89  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.79  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       3.26e-005       5.25         1000       
       Water     15.7            1.44e+003    1000       
       Soil      84.2            2.88e+003    1000       
       Sediment  0.116           1.3e+004     0          
         Persistence Time: 2.3e+003 hr
    
    
    
    
                        

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