ChemSpider 2D Image | (2E)-N-(1,3-Benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylamide | C27H20N4O3

(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylamide

  • Molecular FormulaC27H20N4O3
  • Average mass448.473 Da
  • Monoisotopic mass448.153534 Da
  • ChemSpider ID12793346

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-2-cyan-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylamide [ACD/IUPAC Name]
(2E)-N-(1,3-Benzodioxol-5-ylméthyl)-2-cyano-3-(1,3-diphényl-1H-pyrazol-4-yl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)-, (2E)- [ACD/Index Name]
(2E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)prop-2-enamide
(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(1,3-diphenylpyrazol-4-yl)-2-cyanoprop-2-enamide
(E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
MFCD06171612
N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)acrylamide [ACD/IUPAC Name]
N-Benzo[1,3]dioxol-5-ylmethyl-2-cyano-3-(1,3-diphenyl-1H-pyrazol-4-yl)-acrylamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 736.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.5±3.0 kJ/mol
    Flash Point: 399.3±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 129.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 673.83
    ACD/KOC (pH 5.5): 3683.65
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 673.79
    ACD/KOC (pH 7.4): 3683.43
    Polar Surface Area: 89 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 351.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-017  (Modified Grain method)
    Subcooled liquid VP: 1.32E-013 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):  0.0482
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16785 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 :   2.32E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -21.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5712
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0519
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4763
 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):  1.76E-011 Pa (1.32E-013 mm Hg)
  Log Koa (Koawin est  ): 25.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+005 
       Octanol/air (Koa) model:  2.36E+013 
   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 =  93.5586 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 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    :  3.965E+005
      Log Koc:  5.598 

 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 = 3.118 (BCF = 1313)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.344E+019  hours   (2.227E+018 days)
    Half-Life from Model Lake :  5.83E+020  hours   (2.429E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       1.47e-009       2.71         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

    Click to predict properties on the Chemicalize site


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