ChemSpider 2D Image | 3-Butoxy-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide | C24H21FN2O3

3-Butoxy-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID1369770

More details:

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

3-Butoxy-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide [ACD/IUPAC Name]
3-Butoxy-N-[2-(2-fluorophényl)-1,3-benzoxazol-5-yl]benzamide [French] [ACD/IUPAC Name]
3-Butoxy-N-[2-(2-fluorphenyl)-1,3-benzoxazol-5-yl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 3-butoxy-N-[2-(2-fluorophenyl)-5-benzoxazolyl]- [ACD/Index Name]
332151-41-4 [RN]
AC1LWEC8
AGN-PC-0K8MFY
MCULE-7445596363
MolPort-002-809-050
XSFRBOAKKQQVAP-UHFFFAOYSA-N

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

AG-690/12886242 [DBID]
ZINC02062263 [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: 487.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.9±25.9 °C
    Index of Refraction: 1.629
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2593.35
    ACD/KOC (pH 5.5): 9664.58
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2594.45
    ACD/KOC (pH 7.4): 9668.68
    Polar Surface Area: 64 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 321.5±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-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):  0.02412
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -13.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1955
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0845  (months      )
   Biowin4 (Primary Survey Model) :   3.8293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0872
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9228
 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  ): 19.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  2.71E+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 =  37.8986 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.387 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    :  3.649E+006
      Log Koc:  6.562 

 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 = 7531)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.101E+011  hours   (2.542E+010 days)
    Half-Life from Model Lake : 6.655E+012  hours   (2.773E+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       5.41e-005       6.77         1000       
   Water     2.55            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  46.1            1.3e+004     0          
     Persistence Time: 5.12e+003 hr

    Click to predict properties on the Chemicalize site


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