ChemSpider 2D Image | (2E)-N-[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylacrylamide | C22H15FN2O2

(2E)-N-[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylacrylamide

  • Molecular FormulaC22H15FN2O2
  • Average mass358.365 Da
  • Monoisotopic mass358.111755 Da
  • ChemSpider ID1108962

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[2-(3-Fluorophényl)-1,3-benzoxazol-5-yl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-[2-(3-Fluorphenyl)-1,3-benzoxazol-5-yl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-[2-(3-fluorophenyl)-5-benzoxazolyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
(E)-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
433247-29-1 [RN]
N-[2-(3-Fluoro-phenyl)-benzooxazol-5-yl]-3-phenyl-acrylamide

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

ZINC01152931 [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: 568.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.7±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 892.52
    ACD/KOC (pH 5.5): 4503.40
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 893.33
    ACD/KOC (pH 7.4): 4507.48
    Polar Surface Area: 55 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 271.0±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-012  (Modified Grain method)
    Subcooled liquid VP: 9.61E-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):  0.4622
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.744E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1052
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9681  (months      )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0990
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8058
 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):  1.28E-007 Pa (9.61E-010 mm Hg)
  Log Koa (Koawin est  ): 17.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  2.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1825 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.8425 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.730 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.670 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.528E+006
      Log Koc:  6.815 

 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 = 2.976 (BCF = 945.4)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.677E+011  hours   (2.782E+010 days)
    Half-Life from Model Lake : 7.284E+012  hours   (3.035E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       1.02e-005       3.06         1000       
   Water     6.96            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 3.27e+003 hr

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