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Search term: MF = 'C_{25}H_{23}N_{3}O_{4}'
ChemSpider 2D Image | N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide | C25H23N3O4

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

  • Molecular FormulaC25H23N3O4
  • Average mass429.468 Da
  • Monoisotopic mass429.168854 Da
  • ChemSpider ID1366443

More details:

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

3-Methyl-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}-4-nitrobenzamid [German] [ACD/IUPAC Name]
3-Methyl-N-{2-[4-(2-methyl-2-propanyl)phenyl]-1,3-benzoxazol-5-yl}-4-nitrobenzamide [ACD/IUPAC Name]
3-Méthyl-N-{2-[4-(2-méthyl-2-propanyl)phényl]-1,3-benzoxazol-5-yl}-4-nitrobenzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-[4-(1,1-dimethylethyl)phenyl]-5-benzoxazolyl]-3-methyl-4-nitro- [ACD/Index Name]
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
313953-28-5 [RN]
AC1LW7N0
AGN-PC-0K8KPQ
MolPort-001-929-029
N-[2-(4-tert-Butyl-phenyl)-benzooxazol-5-yl]-3-methyl-4-nitro-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/10016019 [DBID]
BAS 00389007 [DBID]
EU-0001451 [DBID]
ZINC02054823 [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: 530.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 123.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.62
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14392.60
    ACD/KOC (pH 5.5): 32956.39
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14395.98
    ACD/KOC (pH 7.4): 32964.13
    Polar Surface Area: 101 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 338.5±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-014  (Modified Grain method)
    Subcooled liquid VP: 8.91E-012 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):  0.002467
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00096277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3189
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7393  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4340
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8449
 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):  1.19E-009 Pa (8.91E-012 mm Hg)
  Log Koa (Koawin est  ): 20.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+003 
       Octanol/air (Koa) model:  1.29E+008 
   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 =  23.2693 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.516 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    :  6.723E+006
      Log Koc:  6.828 

 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 = 4.277 (BCF = 1.893e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.055E+012  hours   (3.773E+011 days)
    Half-Life from Model Lake : 9.878E+013  hours   (4.116E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       2.52e-005       11           1000       
   Water     0.826           4.32e+003    1000       
   Soil      55.8            8.64e+003    1000       
   Sediment  43.4            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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