ChemSpider 2D Image | (2E)-3-{3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(4-morpholinylcarbonyl)acrylonitrile | C28H30N4O3

(2E)-3-{3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(4-morpholinylcarbonyl)acrylonitrile

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID1292293

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-{3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(4-morpholinylcarbonyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-{3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(4-morpholinylcarbonyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-{3-[4-(3-Méthylbutoxy)phényl]-1-phényl-1H-pyrazol-4-yl}-2-(4-morpholinylcarbonyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-{3-[4-(3-Methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(morpholin-4-ylcarbonyl)acrylonitrile
4-Morpholinepropanenitrile, α-[[3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
(2E)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-(morpholin-4-ylcarbonyl)prop-2-enenitrile
(2E)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl}-2-[(E)-morpholine-4-carbonyl]prop-2-enenitrile
(2E)-3-{3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl}-2-(morpholin-4-ylcarbonyl)prop-2-enenitrile
(E)-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
381682-14-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 698.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.2±3.0 kJ/mol
    Flash Point: 376.1±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 137.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1265.45
    ACD/KOC (pH 5.5): 5783.44
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1265.45
    ACD/KOC (pH 7.4): 5783.44
    Polar Surface Area: 80 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 400.4±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-012 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):  0.03315
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.163 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 :   6.83E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.621E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -19.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9533
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9779  (months      )
   Biowin4 (Primary Survey Model) :   3.3813  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0766
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3737
 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):  4.01E-010 Pa (3.01E-012 mm Hg)
  Log Koa (Koawin est  ): 24.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+003 
       Octanol/air (Koa) model:  8.59E+011 
   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 = 117.3662 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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    :  1.078E+005
      Log Koc:  5.033 

 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 = 3.139 (BCF = 1376)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+018  hours   (7.748E+016 days)
    Half-Life from Model Lake : 2.029E+019  hours   (8.453E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       1.62e-009       2.17         1000       
   Water     6.19            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  18.5            1.3e+004     0          
     Persistence Time: 3.49e+003 hr

    Click to predict properties on the Chemicalize site


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