Found 333 results

Search term: MF = 'C_{19}H_{13}N_{5}O_{2}'
ChemSpider 2D Image | N-(1-Allyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-2-furamide | C19H13N5O2

N-(1-Allyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-2-furamide

  • Molecular FormulaC19H13N5O2
  • Average mass343.339 Da
  • Monoisotopic mass343.106934 Da
  • ChemSpider ID3064114

More details:

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

2-Furancarboxamide, N-[3-cyano-1-(2-propen-1-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]- [ACD/Index Name]
N-(1-Allyl-3-cyan-1H-pyrrolo[2,3-b]chinoxalin-2-yl)-2-furamid [German] [ACD/IUPAC Name]
N-(1-Allyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-2-furamide [ACD/IUPAC Name]
N-(1-Allyl-3-cyano-1H-pyrrolo[2,3-b]quinoxalin-2-yl)-2-furamide [French] [ACD/IUPAC Name]
374542-81-1 [RN]
N-(3-cyano-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl)furan-2-carboxamide
N-[3-cyano-1-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]quinoxalin-2-yl]furan-2-carboxamide

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

ZINC04822109 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 524.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±30.1 °C
    Index of Refraction: 1.707
    Molar Refractivity: 97.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 184.28
    ACD/KOC (pH 5.5): 1456.25
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.91
    ACD/KOC (pH 7.4): 1453.30
    Polar Surface Area: 97 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 248.9±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-013  (Modified Grain method)
    Subcooled liquid VP: 2.11E-010 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):  2.111
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -15.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1012
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4926  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0145
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5944
 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):  2.81E-008 Pa (2.11E-010 mm Hg)
  Log Koa (Koawin est  ): 18.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  6.62E+005 
   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 =  75.2526 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  3.174E+004
      Log Koc:  4.502 

 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 = 1.223 (BCF = 16.71)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.78E+014  hours   (1.575E+013 days)
    Half-Life from Model Lake : 4.124E+015  hours   (1.718E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.69e-007       2.97         1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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