ChemSpider 2D Image | (2E)-3-(2-Chlorophenyl)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]acrylamide | C17H11ClFN3O2

(2E)-3-(2-Chlorophenyl)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]acrylamide

  • Molecular FormulaC17H11ClFN3O2
  • Average mass343.740 Da
  • Monoisotopic mass343.052368 Da
  • ChemSpider ID6361090

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Chlorophenyl)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Chlorophényl)-N-[4-(4-fluorophényl)-1,2,5-oxadiazol-3-yl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Chlorphenyl)-N-[4-(4-fluorphenyl)-1,2,5-oxadiazol-3-yl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(2-chlorophenyl)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]-, (2E)- [ACD/Index Name]
(2E)-3-(2-chlorophenyl)-N-[4-(4-fluorophenyl)(1,2,5-oxadiazol-3-yl)]prop-2-enamide
(2E)-3-(2-chlorophenyl)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]prop-2-enamide
(E)-3-(2-chlorophenyl)-N-[4-(4-fluorophenyl)-1,2,5-oxadiazol-3-yl]prop-2-enamide
898618-74-1 [RN]

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

ZINC06719930 [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: 1.660
    Molar Refractivity: 89.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.14
    ACD/KOC (pH 5.5): 3447.00
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 612.90
    ACD/KOC (pH 7.4): 3440.04
    Polar Surface Area: 68 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 242.1±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.6173
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -10.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1984
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7718  (months      )
   Biowin4 (Primary Survey Model) :   3.4053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0446
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  948 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7744 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.4344 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.794 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.361 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.797E+004
      Log Koc:  4.255 

 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 = 2.942 (BCF = 874.9)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+009  hours   (1.33E+008 days)
    Half-Life from Model Lake : 3.483E+010  hours   (1.451E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.000122        7.02         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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