ChemSpider 2D Image | 2-Amino-1-(4-fluorophenyl)-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C23H24FN5O2

2-Amino-1-(4-fluorophenyl)-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC23H24FN5O2
  • Average mass421.467 Da
  • Monoisotopic mass421.191406 Da
  • ChemSpider ID1426817

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-(4-fluorophenyl)-N-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
2-Amino-1-(4-fluorophenyl)-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-(4-fluorophényl)-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-1-(4-fluorphenyl)-N-(3-isopropoxypropyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
[2-amino-1-(4-fluorophenyl)pyrrolo[2,3-b]quinoxalin-3-yl]-N-[3-(methylethoxy)propyl]carboxamide
2-amino-1-(4-fluorophenyl)-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-1-(4-fluorophenyl)-N-[3-(propan-2-yloxy)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
847271-74-3 [RN]

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

ZINC02198740 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.3±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.36
    ACD/KOC (pH 5.5): 1258.77
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.42
    ACD/KOC (pH 7.4): 1259.27
    Polar Surface Area: 95 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 315.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-015  (Modified Grain method)
    Subcooled liquid VP: 5.32E-012 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):  1.134
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  372.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.000E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -22.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6341
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6630  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3898
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2773
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 24.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  9.48E+011 
   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 = 235.1523 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 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    :  1.048E+005
      Log Koc:  5.020 

 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 = 1.273 (BCF = 18.73)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.226E+020  hours   (2.178E+019 days)
    Half-Life from Model Lake : 5.701E+021  hours   (2.375E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.12e-012       1.09         1000       
   Water     11.3            4.32e+003    1000       
   Soil      88.6            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.94e+003 hr

    Click to predict properties on the Chemicalize site


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