ChemSpider 2D Image | (2E)-3-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(4-phenyl-1-piperazinyl)carbonyl]acrylonitrile | C27H28N4O2

(2E)-3-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(4-phenyl-1-piperazinyl)carbonyl]acrylonitrile

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID4778574

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(4-phenyl-1-piperazinyl)carbonyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(4-phenyl-1-piperazinyl)carbonyl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-[1-(4-Méthoxyphényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-[(4-phényl-1-pipérazinyl)carbonyl]acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(4-phenylpiperazin-1-yl)carbonyl]acrylonitrile
1-Piperazinepropanenitrile, α-[[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-β-oxo-4-phenyl-, (αE)- [ACD/Index Name]
(2E)-3-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(4-phenylpiperazin-1-yl)carbonyl]prop-2-enenitrile
(E)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
3-[1-(4-Methoxy-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-phenyl-piperazine-1-carbonyl)-acrylonitrile
627055-30-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 670.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 359.0±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 132.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1230.23
    ACD/KOC (pH 5.5): 5664.47
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1232.73
    ACD/KOC (pH 7.4): 5675.96
    Polar Surface Area: 62 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 383.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-014  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.02512
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3959 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 :   8.52E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -19.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2190
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6484  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0093  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7414
 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):  3.76E-009 Pa (2.82E-011 mm Hg)
  Log Koa (Koawin est  ): 24.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  798 
       Octanol/air (Koa) model:  1.58E+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 = 251.7564 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.859E+005
      Log Koc:  5.687 

 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 = 3.418 (BCF = 2621)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+018  hours   (6.01E+016 days)
    Half-Life from Model Lake : 1.573E+019  hours   (6.556E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       6.42e-011       1.02         1000       
   Water     2.26            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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