ChemSpider 2D Image | N-[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthamide | C25H18N2O2

N-[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthamide

  • Molecular FormulaC25H18N2O2
  • Average mass378.423 Da
  • Monoisotopic mass378.136841 Da
  • ChemSpider ID866893

More details:

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

2-Naphthalenecarboxamide, N-[2-(4-methylphenyl)-5-benzoxazolyl]- [ACD/Index Name]
N-[2-(4-Méthylphényl)-1,3-benzoxazol-5-yl]-2-naphtamide [French] [ACD/IUPAC Name]
N-[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthamid [German] [ACD/IUPAC Name]
N-[2-(4-Methylphenyl)-1,3-benzoxazol-5-yl]-2-naphthamide [ACD/IUPAC Name]
332152-86-0 [RN]
AC1LJMIB
AGN-PC-0JZ7YF
AKOS000544180
MCULE-9574337523
MolPort-001-945-209
More...

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

AG-690/12886345 [DBID]
BAS 00736159 [DBID]
ZINC00659589 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±24.0 °C
    Index of Refraction: 1.721
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.10
    ACD/LogD (pH 5.5): 5.59
    ACD/BCF (pH 5.5): 10386.11
    ACD/KOC (pH 5.5): 26086.81
    ACD/LogD (pH 7.4): 5.59
    ACD/BCF (pH 7.4): 10398.09
    ACD/KOC (pH 7.4): 26116.90
    Polar Surface Area: 55 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 294.1±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-014  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  0.002881
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -13.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8322
   Biowin2 (Non-Linear Model)     :   0.7116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.4386  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4396
 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):  3.89E-009 Pa (2.92E-011 mm Hg)
  Log Koa (Koawin est  ): 19.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  771 
       Octanol/air (Koa) model:  3.78E+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 =  42.2784 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.036 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    :  8.887E+006
      Log Koc:  6.949 

 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 = 3.853 (BCF = 7125)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.829E+011  hours   (3.679E+010 days)
    Half-Life from Model Lake : 9.632E+012  hours   (4.013E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.000195        6.07         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

    Click to predict properties on the Chemicalize site


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