ChemSpider 2D Image | 4-Fluoro-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]benzamide | C17H15FN4O3

4-Fluoro-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]benzamide

  • Molecular FormulaC17H15FN4O3
  • Average mass342.324 Da
  • Monoisotopic mass342.112823 Da
  • ChemSpider ID12921053

More details:

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

4-Fluor-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]benzamide [ACD/IUPAC Name]
4-Fluoro-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[7-(4-morpholinyl)-2,1,3-benzoxadiazol-4-yl]- [ACD/Index Name]
(4-fluorophenyl)-N-(7-morpholin-4-ylbenzo[2,3-c]1,2,5-oxadiazol-4-yl)carboxamide
4-Fluoro-N-(7-morpholin-4-yl-benzo[1,2,5]oxadiazol-4-yl)-benzamide
4-fluoro-N-[7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-yl]benzamide
MFCD08725189

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 89.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.02
ACD/KOC (pH 5.5): 181.08
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.02
ACD/KOC (pH 7.4): 181.08
Polar Surface Area: 80 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 67.4±3.0 dyne/cm
Molar Volume: 239.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-011  (Modified Grain method)
    Subcooled liquid VP: 8.2E-009 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):  1.797
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1004.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.594E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5679
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7180  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1165
 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):  1.09E-006 Pa (8.2E-009 mm Hg)
  Log Koa (Koawin est  ): 17.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  1.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.3270 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.697 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2776
      Log Koc:  3.443 

 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 = 2.531 (BCF = 339.8)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.036E+012  hours   (8.484E+010 days)
    Half-Life from Model Lake : 2.221E+013  hours   (9.256E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.4e-007        0.99         1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 8.28e+003 hr

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