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Search term: MF = 'C_{25}H_{23}FN_{2}O_{3}'
ChemSpider 2D Image | N-[2-(4-Fluorophenyl)-1,3-benzoxazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide | C25H23FN2O3

N-[2-(4-Fluorophenyl)-1,3-benzoxazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide

  • Molecular FormulaC25H23FN2O3
  • Average mass418.460 Da
  • Monoisotopic mass418.169281 Da
  • ChemSpider ID4398181

More details:

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

Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-[2-(4-fluorophenyl)-5-benzoxazolyl]- [ACD/Index Name]
N-[2-(4-Fluorophenyl)-1,3-benzoxazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-[2-(4-Fluorophényl)-1,3-benzoxazol-5-yl]-2-[4-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-[2-(4-Fluorphenyl)-1,3-benzoxazol-5-yl]-2-[4-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
2-(4-tert-butylphenoxy)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
2-(4-tert-Butyl-phenoxy)-N-[2-(4-fluoro-phenyl)-benzooxazol-5-yl]-acetamide
2-[4-(tert-butyl)phenoxy]-N-[2-(4-fluorophenyl)benzoxazol-5-yl]acetamide
347334-24-1 [RN]

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

EU-0005474 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 593.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.7±30.1 °C
    Index of Refraction: 1.617
    Molar Refractivity: 118.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9843.59
    ACD/KOC (pH 5.5): 25108.94
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9848.19
    ACD/KOC (pH 7.4): 25120.69
    Polar Surface Area: 64 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 337.2±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.007617
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.347E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -12.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5430  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0151
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1505
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 19.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  2.9E+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 =  47.0623 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.727 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    :  1.06E+007
      Log Koc:  7.025 

 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 = 4.249 (BCF = 1.776e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.146E+011  hours   (8.943E+009 days)
    Half-Life from Model Lake : 2.342E+012  hours   (9.756E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.56  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       5.69e-005       5.46         1000       
   Water     0.843           4.32e+003    1000       
   Soil      56              8.64e+003    1000       
   Sediment  43.2            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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