ChemSpider 2D Image | (2E)-2-Cyano-3-{2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}-N-(4-methylphenyl)acrylamide | C27H28N4O2

(2E)-2-Cyano-3-{2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}-N-(4-methylphenyl)acrylamide

  • Molecular FormulaC27H28N4O2
  • Average mass440.537 Da
  • Monoisotopic mass440.221222 Da
  • ChemSpider ID1119987

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-{2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}-N-(4-methylphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-{2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl}-N-(4-methylphenyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-{2,5-diméthyl-1-[4-(4-morpholinyl)phényl]-1H-pyrrol-3-yl}-N-(4-méthylphényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-3-{2,5-dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}-N-(4-methylphenyl)acrylamide
2-Propenamide, 2-cyano-3-[2,5-dimethyl-1-[4-(4-morpholinyl)phenyl]-1H-pyrrol-3-yl]-N-(4-methylphenyl)-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-{2,5-dimethyl-1-[4-(morpholin-4-yl)phenyl]-1H-pyrrol-3-yl}-N-(4-methylphenyl)prop-2-enamide
(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
2-Cyano-3-[2,5-dimethyl-1-(4-morpholin-4-yl-phenyl)-1H-pyrrol-3-yl]-N-p-tolyl-acrylamide
348575-98-4 [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: 692.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.5±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 131.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2744.21
    ACD/KOC (pH 5.5): 10051.41
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2756.86
    ACD/KOC (pH 7.4): 10097.73
    Polar Surface Area: 70 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 377.0±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-015  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.01964
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.56 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 :   2.91E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.965E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -19.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6664
   Biowin2 (Non-Linear Model)     :   0.5417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6010  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5917
 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):  2.56E-010 Pa (1.92E-012 mm Hg)
  Log Koa (Koawin est  ): 25.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+004 
       Octanol/air (Koa) model:  6.1E+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 = 280.0934 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.495 Min
   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    :  1.926E+005
      Log Koc:  5.285 

 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 = 3.515 (BCF = 3272)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+018  hours   (1.76E+017 days)
    Half-Life from Model Lake : 4.607E+019  hours   (1.92E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       3.49e-010       0.913        1000       
   Water     2.03            4.32e+003    1000       
   Soil      71.6            8.64e+003    1000       
   Sediment  26.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

    Click to predict properties on the Chemicalize site


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