ChemSpider 2D Image | N-[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide | C24H19FN4O5

N-[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide

  • Molecular FormulaC24H19FN4O5
  • Average mass462.430 Da
  • Monoisotopic mass462.133942 Da
  • ChemSpider ID2805253

More details:

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

Benzamide, N-[2-(3-fluorophenyl)-5-benzoxazolyl]-2-(4-morpholinyl)-5-nitro- [ACD/Index Name]
N-[2-(3-Fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide [ACD/IUPAC Name]
N-[2-(3-Fluorophényl)-1,3-benzoxazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamide [French] [ACD/IUPAC Name]
N-[2-(3-Fluorphenyl)-1,3-benzoxazol-5-yl]-2-(4-morpholinyl)-5-nitrobenzamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 602.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 122.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 458.62
ACD/KOC (pH 5.5): 2796.70
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 458.66
ACD/KOC (pH 7.4): 2796.96
Polar Surface Area: 113 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 65.4±3.0 dyne/cm
Molar Volume: 323.1±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  0.03197
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.303E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -18.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9301
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2830  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7123
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 23.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  8.32E+010 
   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 = 110.5041 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 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    :  1.826E+005
      Log Koc:  5.262 

 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 = 3.087 (BCF = 1221)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+017  hours   (8.743E+015 days)
    Half-Life from Model Lake : 2.289E+018  hours   (9.538E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       1.51e-008       2.32         1000       
   Water     3.03            4.32e+003    1000       
   Soil      84.7            8.64e+003    1000       
   Sediment  12.3            3.89e+004    0          
     Persistence Time: 9.28e+003 hr

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