ChemSpider 2D Image | N-[3-Hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide | C22H17N3O5

N-[3-Hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID12599896

More details:

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

Benzamide, N-[3-hydroxy-4-(5-methyl-2-benzoxazolyl)phenyl]-3-methyl-4-nitro- [ACD/Index Name]
N-[3-Hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[3-Hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide [ACD/IUPAC Name]
N-[3-Hydroxy-4-(5-méthyl-1,3-benzoxazol-2-yl)phényl]-3-méthyl-4-nitrobenzamide [French] [ACD/IUPAC Name]
312620-82-9 [RN]
N-(3-hydroxy-4-(5-methylbenzo[d]oxazol-2-yl)phenyl)-3-methyl-4-nitrobenzamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 535.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 277.9±30.1 °C
    Index of Refraction: 1.708
    Molar Refractivity: 111.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.48
    ACD/LogD (pH 5.5): 5.03
    ACD/BCF (pH 5.5): 3925.47
    ACD/KOC (pH 5.5): 12979.87
    ACD/LogD (pH 7.4): 4.85
    ACD/BCF (pH 7.4): 2600.48
    ACD/KOC (pH 7.4): 8598.68
    Polar Surface Area: 121 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 286.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-016  (Modified Grain method)
    Subcooled liquid VP: 2.72E-013 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):  0.2679
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42649 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.945E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -18.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6858
   Biowin2 (Non-Linear Model)     :   0.3837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9906  (months      )
   Biowin4 (Primary Survey Model) :   3.2654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4675
 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):  3.63E-011 Pa (2.72E-013 mm Hg)
  Log Koa (Koawin est  ): 22.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E+004 
       Octanol/air (Koa) model:  1.87E+010 
   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 = 170.2307 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.216E+005
      Log Koc:  5.625 

 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 = 2.588 (BCF = 387.5)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+017  hours   (8.193E+015 days)
    Half-Life from Model Lake : 2.145E+018  hours   (8.938E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       1.79e-007       1.51         1000       
   Water     8.11            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.66            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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