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ChemSpider 2D Image | N-[3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide | C24H22N2O3

N-[3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide

  • Molecular FormulaC24H22N2O3
  • Average mass386.443 Da
  • Monoisotopic mass386.163055 Da
  • ChemSpider ID1234191

More details:

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

Benzamide, N-[3-(5,7-dimethyl-2-benzoxazolyl)-2-methylphenyl]-4-methoxy- [ACD/Index Name]
N-[3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamid [German] [ACD/IUPAC Name]
N-[3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-methoxybenzamide [ACD/IUPAC Name]
N-[3-(5,7-Diméthyl-1,3-benzoxazol-2-yl)-2-méthylphényl]-4-méthoxybenzamide [French] [ACD/IUPAC Name]
590395-81-6 [RN]
Benzamide, N-[3-(5,7-dimethyl-2-benzoxazolyl)-2-methylphenyl]-4-methoxy- (9CI)
benzamide,N-[3-(5,7-dimethyl-2-benzoxazolyl)-2-methylphenyl]-4-methoxy-
N-(3-(5,7-Dimethylbenzo[d]oxazol-2-yl)-2-methylphenyl)-4-methoxybenzamide
N-[3-(5,7-Dimethyl-benzooxazol-2-yl)-2-methyl-phenyl]-4-methoxy-benzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 247.7±28.7 °C
    Index of Refraction: 1.645
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 6268.20
    ACD/KOC (pH 5.5): 18162.80
    ACD/LogD (pH 7.4): 5.30
    ACD/BCF (pH 7.4): 6288.43
    ACD/KOC (pH 7.4): 18221.45
    Polar Surface Area: 64 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 316.6±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-010 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):  0.1004
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0050167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.935E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -13.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0696
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0083  (months      )
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6075
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 18.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  1.41E+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 =  79.3693 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.617 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    :  2.656E+005
      Log Koc:  5.424 

 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 = 3.419 (BCF = 2622)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+012  hours   (5.043E+010 days)
    Half-Life from Model Lake :  1.32E+013  hours   (5.501E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       4.01e-005       3.24         1000       
   Water     4.69            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  29.9            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

    Click to predict properties on the Chemicalize site


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