ChemSpider 2D Image | (2E)-2-Cyano-N-[3-(1H-imidazol-1-yl)propyl]-3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide | C26H24N6O2

(2E)-2-Cyano-N-[3-(1H-imidazol-1-yl)propyl]-3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide

  • Molecular FormulaC26H24N6O2
  • Average mass452.508 Da
  • Monoisotopic mass452.196075 Da
  • ChemSpider ID4757509

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-N-[3-(1H-imidazol-1-yl)propyl]-3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-N-[3-(1H-imidazol-1-yl)propyl]-3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-N-[3-(1H-imidazol-1-yl)propyl]-3-[3-(3-méthoxyphényl)-1-phényl-1H-pyrazol-4-yl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-[3-(1H-imidazol-1-yl)propyl]-3-[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
(E)-2-Cyano-N-(3-imidazol-1-yl-propyl)-3-[3-(3-methoxy-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylamide
(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-methoxyphenyl)-1-phenyl-pyrazol-4-yl]acrylamide
(E)-2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
958951-33-2 [RN]

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

MLS000589089 [DBID]
SMR000219673 [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: 773.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.5±3.0 kJ/mol
    Flash Point: 421.4±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 133.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 6.03
    ACD/KOC (pH 5.5): 48.45
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 125.35
    ACD/KOC (pH 7.4): 1007.93
    Polar Surface Area: 98 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 372.0±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-018  (Modified Grain method)
    Subcooled liquid VP: 1.3E-014 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):  0.2848
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -20.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3093
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.4171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0211
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6513
 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):  1.73E-012 Pa (1.3E-014 mm Hg)
  Log Koa (Koawin est  ): 24.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+006 
       Octanol/air (Koa) model:  2.3E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.3923 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.811E+005
      Log Koc:  5.258 

 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 = 2.400 (BCF = 251)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.448E+019  hours   (1.853E+018 days)
    Half-Life from Model Lake : 4.852E+020  hours   (2.022E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       2.38e-008       2.13         1000       
   Water     8.45            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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