ChemSpider 2D Image | (2E)-N-(1-Butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-3-(3-nitrophenyl)acrylamide | C24H20N6O3

(2E)-N-(1-Butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-3-(3-nitrophenyl)acrylamide

  • Molecular FormulaC24H20N6O3
  • Average mass440.454 Da
  • Monoisotopic mass440.159698 Da
  • ChemSpider ID1430946

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(1-Butyl-3-cyan-1H-pyrrolo[2,3-b]chinoxalin-2-yl)-3-(3-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(1-Butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-3-(3-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(1-Butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-3-(3-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(1-butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-3-(3-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(1-butyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-3-(3-nitrophenyl)prop-2-enamide
(E)-N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-(3-nitrophenyl)prop-2-enamide
372495-44-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 757.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.4±3.0 kJ/mol
    Flash Point: 412.1±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 124.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.39
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2429.66
    ACD/KOC (pH 5.5): 9224.93
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2420.43
    ACD/KOC (pH 7.4): 9189.90
    Polar Surface Area: 129 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 58.2±7.0 dyne/cm
    Molar Volume: 328.0±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-016  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.007548
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15573 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -19.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2180  (months      )
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3608
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1757
 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):  2.6E-011 Pa (1.95E-013 mm Hg)
  Log Koa (Koawin est  ): 23.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E+005 
       Octanol/air (Koa) model:  3.94E+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 =  60.2545 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  62.9145 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.130 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.016E+006
      Log Koc:  6.007 

 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 = 2.537 (BCF = 344.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.099E+017  hours   (2.124E+016 days)
    Half-Life from Model Lake : 5.562E+018  hours   (2.318E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.18e-007       3.66         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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