ChemSpider 2D Image | (2Z)-N-Benzyl-2-cyano-3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]acrylamide | C21H18N4O2

(2Z)-N-Benzyl-2-cyano-3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]acrylamide

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID868289

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-Benzyl-2-cyan-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acrylamid [German] [ACD/IUPAC Name]
(2Z)-N-Benzyl-2-cyano-3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]acrylamide
(2Z)-N-Benzyl-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]acrylamide [ACD/IUPAC Name]
(2Z)-N-Benzyl-2-cyano-3-[5-(4-méthoxyphényl)-1H-pyrazol-4-yl]acrylamide [French] [ACD/IUPAC Name]
2-propenamide, 2-cyano-3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(phenylmethyl)-, (2Z)-
2-Propenamide, 2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(phenylmethyl)-, (2Z)- [ACD/Index Name]
(2Z)-2-cyano-3-[3-(4-methoxyphenyl)pyrazol-4-yl]-N-benzylprop-2-enamide
(2Z)-N-benzyl-2-cyano-3-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
(Z)-N-BENZYL-2-CYANO-3-[3-(4-METHOXYPHENYL)-1H-PYRAZOL-4-YL]PROP-2-ENAMIDE
(Z)-N-benzyl-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40606345 [DBID]
ZINC00662580 [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: 703.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.0±3.0 kJ/mol
    Flash Point: 379.3±32.9 °C
    Index of Refraction: 1.646
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 175.60
    ACD/KOC (pH 5.5): 1406.82
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 175.59
    ACD/KOC (pH 7.4): 1406.72
    Polar Surface Area: 91 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 284.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.09E-011 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):  5.391
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.26 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 :   3.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -16.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3541
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0725
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4503
 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):  1.45E-009 Pa (1.09E-011 mm Hg)
  Log Koa (Koawin est  ): 20.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+003 
       Octanol/air (Koa) model:  3E+007 
   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 =  59.4121 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.160 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    :  2.399E+004
      Log Koc:  4.380 

 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 = 1.775 (BCF = 59.5)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.41E+015  hours   (1.421E+014 days)
    Half-Life from Model Lake : 3.721E+016  hours   (1.55E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       2.54e-007       4.25         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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