ChemSpider 2D Image | 1-Allyl-2-amino-N-(3-fluorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C20H16FN5O

1-Allyl-2-amino-N-(3-fluorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC20H16FN5O
  • Average mass361.372 Da
  • Monoisotopic mass361.133881 Da
  • ChemSpider ID1470832

More details:

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

1-Allyl-2-amino-N-(3-fluorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
1-Allyl-2-amino-N-(3-fluorophényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
1-Allyl-2-amino-N-(3-fluorphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-(3-fluorophenyl)-1-(2-propen-1-yl)- [ACD/Index Name]
2-amino-N-(3-fluorophenyl)-1-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-AMINO-N-(3-FLUOROPHENYL)-1-PROP-2-ENYLPYRROLO[3,2-B]QUINOXALINE-3-CARBOXAMIDE
395654-45-2 [RN]

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

ZINC02291211 [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: 531.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.9±30.1 °C
    Index of Refraction: 1.692
    Molar Refractivity: 100.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 302.36
    ACD/KOC (pH 5.5): 2075.28
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.46
    ACD/KOC (pH 7.4): 2075.97
    Polar Surface Area: 86 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 261.4±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
    Subcooled liquid VP: 9.55E-011 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):  1.477
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.950E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -17.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2581
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8045  (months      )
   Biowin4 (Primary Survey Model) :   3.4369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2429
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9676
 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):  1.27E-008 Pa (9.55E-011 mm Hg)
  Log Koa (Koawin est  ): 20.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  236 
       Octanol/air (Koa) model:  3.54E+007 
   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 = 242.7872 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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
   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    :  4.326E+004
      Log Koc:  4.636 

 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 = 1.503 (BCF = 31.86)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.049E+015  hours   (3.77E+014 days)
    Half-Life from Model Lake : 9.871E+016  hours   (4.113E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       1.05e-008       1.01         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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