Found 150 results

Search term: MF = 'C_{25}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | N-[3-Cyano-1-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]benzamide | C25H17N5O2

N-[3-Cyano-1-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]benzamide

  • Molecular FormulaC25H17N5O2
  • Average mass419.435 Da
  • Monoisotopic mass419.138214 Da
  • ChemSpider ID1464701

More details:

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

Benzamide, N-[3-cyano-1-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]- [ACD/Index Name]
N-[3-Cyan-1-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]chinoxalin-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[3-Cyano-1-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]benzamide [ACD/IUPAC Name]
N-[3-Cyano-1-(4-méthoxyphényl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]benzamide [French] [ACD/IUPAC Name]
372503-83-8 [RN]
N-[3-cyano-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 533.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.2±30.1 °C
    Index of Refraction: 1.698
    Molar Refractivity: 122.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1552.60
    ACD/KOC (pH 5.5): 6695.07
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1549.34
    ACD/KOC (pH 7.4): 6681.02
    Polar Surface Area: 93 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 316.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-016  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  0.05268
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.327E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -21.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3250
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0996  (months      )
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0350
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6558
 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):  6.15E-011 Pa (4.61E-013 mm Hg)
  Log Koa (Koawin est  ): 24.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88E+004 
       Octanol/air (Koa) model:  1.84E+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 =  27.2431 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.727E+005
      Log Koc:  5.436 

 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 = 2.247 (BCF = 176.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.426E+019  hours   (2.261E+018 days)
    Half-Life from Model Lake : 5.919E+020  hours   (2.466E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       4.5e-010        9.42         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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