ChemSpider 2D Image | N-[4-(4-Fluorophenyl)-1,2,5-oxadiazol-3-yl]-3-methoxybenzamide | C16H12FN3O3

N-[4-(4-Fluorophenyl)-1,2,5-oxadiazol-3-yl]-3-methoxybenzamide

  • Molecular FormulaC16H12FN3O3
  • Average mass313.283 Da
  • Monoisotopic mass313.086273 Da
  • ChemSpider ID6023284

More details:

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

Benzamide, N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]-3-methoxy- [ACD/Index Name]
N-[4-(4-Fluorophenyl)-1,2,5-oxadiazol-3-yl]-3-methoxybenzamide [ACD/IUPAC Name]
N-[4-(4-Fluorophényl)-1,2,5-oxadiazol-3-yl]-3-méthoxybenzamide [French] [ACD/IUPAC Name]
N-[4-(4-Fluorphenyl)-1,2,5-oxadiazol-3-yl]-3-methoxybenzamid [German] [ACD/IUPAC Name]
879578-39-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-[4-(4-fluorophenyl)(1,2,5-oxadiazol-3-yl)](3-methoxyphenyl)carboxamide

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

ZINC05488661 [DBID]

    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: 1.614
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.89
    ACD/KOC (pH 5.5): 1309.62
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.82
    ACD/KOC (pH 7.4): 1309.11
    Polar Surface Area: 77 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 231.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-010  (Modified Grain method)
    Subcooled liquid VP: 5.38E-008 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):  6.039
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -11.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1305
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9876  (months      )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1855
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3968
 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):  7.17E-006 Pa (5.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6385 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  948.6
      Log Koc:  2.977 

 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 = 2.213 (BCF = 163.1)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.565E+009  hours   (1.902E+008 days)
    Half-Life from Model Lake :  4.98E+010  hours   (2.075E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       2.53e-005       16.4         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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