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ChemSpider 2D Image | 3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)propanamide | C19H18FN3O4

3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)propanamide

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID1517772

More details:

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

1,2,4-Oxadiazole-5-propanamide, 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)- [ACD/Index Name]
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophenyl)propanamide [ACD/IUPAC Name]
3-[3-(3,4-Diméthoxyphényl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorophényl)propanamide [French] [ACD/IUPAC Name]
3-[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorphenyl)propanamid [German] [ACD/IUPAC Name]
850737-65-4 [RN]

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

BAS 10135100 [DBID]
ZINC02402614 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.585
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.02
    ACD/KOC (pH 5.5): 735.94
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.02
    ACD/KOC (pH 7.4): 735.95
    Polar Surface Area: 86 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 286.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  25.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.240E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -13.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2894
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7262  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1938
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2987
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 16.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6691 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5508
      Log Koc:  3.741 

 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 = 1.331 (BCF = 21.42)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+012  hours   (5.2E+010 days)
    Half-Life from Model Lake : 1.362E+013  hours   (5.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       9.12e-007       5.5          1000       
   Water     10.2            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.123           3.89e+004    0          
     Persistence Time: 5.24e+003 hr

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