ChemSpider 2D Image | (2E)-3-(4-Fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]acrylamide | C18H15FN4O

(2E)-3-(4-Fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]acrylamide

  • Molecular FormulaC18H15FN4O
  • Average mass322.336 Da
  • Monoisotopic mass322.122986 Da
  • ChemSpider ID584446

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Fluorophényl)-N-[3-(4-méthyl-4H-1,2,4-triazol-3-yl)phényl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Fluorphenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-fluorophenyl)-N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]prop-2-enamide
(2E)-3-(4-Fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2-propenamide
(2E)-3-(4-fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]prop-2-enamide
Propenamide, 3-(4-fluorophenyl)-N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-

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

A2393/0101322 [DBID]
AG-205/15157910 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.34
ACD/KOC (pH 5.5): 745.42
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.44
ACD/KOC (pH 7.4): 746.39
Polar Surface Area: 60 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 261.0±7.0 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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  34.02
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0058
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0257  (months      )
   Biowin4 (Primary Survey Model) :   3.6016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0161
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8173
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  52.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4531 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.1131 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.331 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.295 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): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.624E+005
      Log Koc:  5.211 

 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 = 1.487 (BCF = 30.71)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.331E+010  hours   (5.544E+008 days)
    Half-Life from Model Lake : 1.452E+011  hours   (6.048E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       4.43e-005       2.42         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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