ChemSpider 2D Image | (2E)-3-[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-(1-piperidinylcarbonyl)acrylonitrile | C27H28N4O2

(2E)-3-[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-(1-piperidinylcarbonyl)acrylonitrile

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID4756672

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-(1-piperidinylcarbonyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-(1-piperidinylcarbonyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-[3-(4-Isopropoxyphényl)-1-phényl-1H-pyrazol-4-yl]-2-(1-pipéridinylcarbonyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[3-(4-Isopropoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-(piperidin-1-ylcarbonyl)acrylonitrile
1-Piperidinepropanenitrile, α-[[3-[4-(1-methylethoxy)phenyl]-1-phenyl-1H-pyrazol-4-yl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
(2E)-3-{1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}-2-(piperidin-1-ylcarbonyl)prop-2-enenitrile
(2E)-3-{1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile
(2E)-3-{3-[4-(methylethoxy)phenyl]-1-phenylpyrazol-4-yl}-2-(piperidylcarbonyl)prop-2-enenitrile
(E)-3-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
380585-62-6 [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: 670.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.4±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 131.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3325.61
    ACD/KOC (pH 5.5): 11549.14
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3325.61
    ACD/KOC (pH 7.4): 11549.14
    Polar Surface Area: 71 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 45.7±7.0 dyne/cm
    Molar Volume: 377.9±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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.01139
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1465 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 :   5.84E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -17.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3150
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0529  (months      )
   Biowin4 (Primary Survey Model) :   3.4344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0678
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2885
 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):  1.99E-009 Pa (1.49E-011 mm Hg)
  Log Koa (Koawin est  ): 23.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+003 
       Octanol/air (Koa) model:  5.78E+010 
   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 =  88.6235 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.448 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    :  5.825E+005
      Log Koc:  5.765 

 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 = 3.728 (BCF = 5346)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+016  hours   (8.768E+014 days)
    Half-Life from Model Lake : 2.296E+017  hours   (9.565E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       1.89e-008       2.87         1000       
   Water     3.11            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  41.8            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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