ChemSpider 2D Image | (2E)-2-Cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]acrylamide | C16H13F3N4O

(2E)-2-Cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]acrylamide

  • Molecular FormulaC16H13F3N4O
  • Average mass334.296 Da
  • Monoisotopic mass334.104156 Da
  • ChemSpider ID4777091

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluormethyl)phenyl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-(1,3-diméthyl-1H-pyrazol-4-yl)-N-[3-(trifluorométhyl)phényl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
(2E)-3-(1,3-dimethylpyrazol-4-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
(E)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
2-Cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-trifluoromethyl-phenyl)-acrylamide
MFCD03466128

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.9±30.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 83.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.36
    ACD/KOC (pH 5.5): 1405.46
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.24
    ACD/KOC (pH 7.4): 1404.45
    Polar Surface Area: 71 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 259.7±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-010  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  4.169
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.811 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.749E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -11.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.6235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7338
 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):  9.81E-006 Pa (7.36E-008 mm Hg)
  Log Koa (Koawin est  ): 15.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0837 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2014
      Log Koc:  3.304 

 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 = 2.006 (BCF = 101.4)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.353E+010  hours   (9.803E+008 days)
    Half-Life from Model Lake : 2.567E+011  hours   (1.069E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.41e-006       4.75         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.535           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement