ChemSpider 2D Image | N-[3-(1,3-Benzoxazol-2-yl)phenyl]-2-(4-nitrophenyl)acetamide | C21H15N3O4

N-[3-(1,3-Benzoxazol-2-yl)phenyl]-2-(4-nitrophenyl)acetamide

  • Molecular FormulaC21H15N3O4
  • Average mass373.362 Da
  • Monoisotopic mass373.106262 Da
  • ChemSpider ID1138535

More details:






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

Benzeneacetamide, N-[3-(2-benzoxazolyl)phenyl]-4-nitro- [ACD/Index Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]-2-(4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phenyl]-2-(4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-[3-(1,3-Benzoxazol-2-yl)phényl]-2-(4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
389069-34-5 [RN]
MFCD01797611
N-(3-Benzooxazol-2-yl-phenyl)-2-(4-nitro-phenyl)-acetamide

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

BIM-0039489.P001 [DBID]
CBMicro_039536 [DBID]
EU-0072030 [DBID]
ZINC01201343 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.2±28.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 640.51
    ACD/KOC (pH 5.5): 3552.28
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 640.54
    ACD/KOC (pH 7.4): 3552.45
    Polar Surface Area: 101 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 63.6±3.0 dyne/cm
    Molar Volume: 270.5±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) =  4.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  600.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  259.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
        Subcooled liquid VP: 7.29E-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):  0.5572
           log Kow used: 4.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16156 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.92E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.763E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.11  (KowWin est)
      Log Kaw used:  -15.105  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.215
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5296
       Biowin2 (Non-Linear Model)     :   0.1775
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0754  (months      )
       Biowin4 (Primary Survey Model) :   3.3376  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4167
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2128
     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):  9.72E-009 Pa (7.29E-011 mm Hg)
      Log Koa (Koawin est  ): 19.215
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  309 
           Octanol/air (Koa) model:  4.03E+006 
       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 =  38.5117 E-12 cm3/molecule-sec
          Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.333 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    :  4.212E+005
          Log Koc:  5.624 
    
     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 = 2.468 (BCF = 294)
           log Kow used: 4.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.892E+013  hours   (2.455E+012 days)
        Half-Life from Model Lake : 6.428E+014  hours   (2.678E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.33  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.97  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       1.92e-006       6.66         1000       
       Water     8.35            1.44e+003    1000       
       Soil      88.4            2.88e+003    1000       
       Sediment  3.27            1.3e+004     0          
         Persistence Time: 2.95e+003 hr
    
    
    
    
                        

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