ChemSpider 2D Image | (2E)-2-Cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-(2-naphthyl)acrylamide | C26H20N4O3

(2E)-2-Cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-(2-naphthyl)acrylamide

  • Molecular FormulaC26H20N4O3
  • Average mass436.462 Da
  • Monoisotopic mass436.153534 Da
  • ChemSpider ID1477186

  • 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-nitrophenyl)-1H-pyrrol-3-yl]-N-(2-naphthyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-(2-naphthyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-[2,5-diméthyl-1-(4-nitrophényl)-1H-pyrrol-3-yl]-N-(2-naphtyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-2-naphthalenyl-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-(naphthalen-2-yl)prop-2-enamide
(E)-2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
2-Cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)-1H-pyrrol-3-yl]-N-(2-naphthyl)acrylamide [ACD/IUPAC Name]
2-Cyano-3-[2,5-dimethyl-1-(4-nitro-phenyl)-1H-pyrrol-3-yl]-N-naphthalen-2-yl-acrylamide
347394-15-4 [RN]

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

ZINC02304637 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 714.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 385.9±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 127.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8355.38
    ACD/KOC (pH 5.5): 22332.29
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8354.33
    ACD/KOC (pH 7.4): 22329.49
    Polar Surface Area: 104 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 349.9±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-016  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.002338
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02193 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 :   9.33E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.379E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -19.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8612
   Biowin2 (Non-Linear Model)     :   0.9422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7787  (months      )
   Biowin4 (Primary Survey Model) :   3.1128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3879
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9081
 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):  3.65E-011 Pa (2.74E-013 mm Hg)
  Log Koa (Koawin est  ): 25.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E+004 
       Octanol/air (Koa) model:  8.69E+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 = 405.1384 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.009 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    :  7.854E+006
      Log Koc:  6.895 

 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 = 4.020 (BCF = 1.046e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+018  hours   (5.463E+016 days)
    Half-Life from Model Lake :  1.43E+019  hours   (5.959E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       1.75e-008       0.632        1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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