ChemSpider 2D Image | N-(2-Methoxy-4-nitrophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide | C21H15N3O5

N-(2-Methoxy-4-nitrophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide

  • Molecular FormulaC21H15N3O5
  • Average mass389.361 Da
  • Monoisotopic mass389.101166 Da
  • ChemSpider ID5784815

More details:

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

2,1-Benzisoxazole-5-carboxamide, N-(2-methoxy-4-nitrophenyl)-3-phenyl- [ACD/Index Name]
N-(2-Methoxy-4-nitrophenyl)-3-phenyl-2,1-benzoxazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(2-Methoxy-4-nitrophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide [ACD/IUPAC Name]
N-(2-Méthoxy-4-nitrophényl)-3-phényl-2,1-benzoxazole-5-carboxamide [French] [ACD/IUPAC Name]
3-Phenyl-benzo[c]isoxazole-5-carboxylic acid (2-methoxy-4-nitro-phenyl)-amide
887349-92-0 [RN]

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

ZINC05034799 [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: 559.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.0±30.1 °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: 3.97
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 542.61
    ACD/KOC (pH 5.5): 3154.65
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 542.41
    ACD/KOC (pH 7.4): 3153.44
    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) =  4.24

 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):  0.3455
       log Kow used: 4.24 (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 :   2.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -15.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7273
   Biowin2 (Non-Linear Model)     :   0.8468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.4650  (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): -0.6790
 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  ): 19.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  637 
       Octanol/air (Koa) model:  4.63E+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 =  11.7743 E-12 cm3/molecule-sec
      Half-Life =     0.908 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.901 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    :  7.064E+004
      Log Koc:  4.849 

 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 = 2.567 (BCF = 368.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.135E+013  hours   (2.139E+012 days)
    Half-Life from Model Lake : 5.601E+014  hours   (2.334E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       4.74e-006       21.8         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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