ChemSpider 2D Image | N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide | C25H24N2O3

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

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID1146428

More details:






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

Acetamide, N-[5-(5,7-dimethyl-2-benzoxazolyl)-2-methylphenyl]-2-(2-methylphenoxy)- [ACD/Index Name]
N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[5-(5,7-Dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[5-(5,7-Diméthyl-1,3-benzoxazol-2-yl)-2-méthylphényl]-2-(2-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
423149-75-1 [RN]
N-[5-(5,7-Dimethyl-benzooxazol-2-yl)-2-methyl-phenyl]-2-o-tolyloxy-acetamide

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

ZINC01216641 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 584.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15632.39
ACD/KOC (pH 5.5): 34904.43
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15731.45
ACD/KOC (pH 7.4): 35125.60
Polar Surface Area: 64 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 331.4±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  0.02553
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -12.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1176
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9024  (months      )
   Biowin4 (Primary Survey Model) :   3.2784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1318
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8737
 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):  8.23E-009 Pa (6.17E-011 mm Hg)
  Log Koa (Koawin est  ): 18.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  1.9E+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 =  89.7068 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 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    :  1.121E+006
      Log Koc:  6.050 

 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 = 3.877 (BCF = 7529)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.261E+011  hours   (1.775E+010 days)
    Half-Life from Model Lake : 4.648E+012  hours   (1.937E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.000187        2.86         1000       
   Water     2.55            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  46.2            1.3e+004     0          
     Persistence Time: 5.11e+003 hr




                    

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