ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide | C21H15N3O5

N-[2-(4-Methoxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide

  • Molecular FormulaC21H15N3O5
  • Average mass389.361 Da
  • Monoisotopic mass389.101166 Da
  • ChemSpider ID1023803

More details:

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

Benzamide, N-[2-(4-methoxyphenyl)-5-benzoxazolyl]-4-nitro- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide [French] [ACD/IUPAC Name]
353466-79-2 [RN]
4-nitro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
AC1LO7PJ
AGN-PC-0K24KT
AKOS002339603
DURUWHDKJQYGIN-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-778/13520088 [DBID]
ZINC00989818 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 514.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 264.8±27.3 °C
    Index of Refraction: 1.690
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 655.39
    ACD/KOC (pH 5.5): 3610.67
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 655.63
    ACD/KOC (pH 7.4): 3612.03
    Polar Surface Area: 110 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 279.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-014  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.4684
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.013E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -15.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5992
   Biowin2 (Non-Linear Model)     :   0.4777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0568  (months      )
   Biowin4 (Primary Survey Model) :   3.4601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2212
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8971
 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):  4.71E-009 Pa (3.53E-011 mm Hg)
  Log Koa (Koawin est  ): 20.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  637 
       Octanol/air (Koa) model:  2.65E+007 
   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 =  34.6470 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.705 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    :  4.056E+005
      Log Koc:  5.608 

 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 = 2.448 (BCF = 280.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+014  hours   (1.725E+013 days)
    Half-Life from Model Lake : 4.517E+015  hours   (1.882E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       5.96e-007       7.41         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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