ChemSpider 2D Image | Hexyl 2-amino-1-[4-(diethylamino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C27H33N5O2

Hexyl 2-amino-1-[4-(diethylamino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC27H33N5O2
  • Average mass459.583 Da
  • Monoisotopic mass459.263428 Da
  • ChemSpider ID1457944

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-[4-(diethylamino)phenyl]-, hexyl ester [ACD/Index Name]
2-Amino-1-[4-(diéthylamino)phényl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate d'hexyle [French] [ACD/IUPAC Name]
Hexyl 2-amino-1-[4-(diethylamino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Hexyl-2-amino-1-[4-(diethylamino)phenyl]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-(4-diethylamino-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid hexyl ester
840482-52-2 [RN]
hexyl 2-amino-1-[4-(diethylamino)phenyl]pyrrolo[2,3-b]quinoxaline-3-carboxylate
hexyl 2-amino-1-[4-(diethylamino)phenyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 596.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.6±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 134.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 7.18
    ACD/LogD (pH 5.5): 6.72
    ACD/BCF (pH 5.5): 74412.09
    ACD/KOC (pH 5.5): 106351.10
    ACD/LogD (pH 7.4): 6.72
    ACD/BCF (pH 7.4): 75588.48
    ACD/KOC (pH 7.4): 108032.41
    Polar Surface Area: 86 Å2
    Polarizability: 53.3±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 381.7±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.002121
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -17.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3723
   Biowin2 (Non-Linear Model)     :   0.1513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2323  (months      )
   Biowin4 (Primary Survey Model) :   3.2863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4827
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 23.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  4.05E+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 = 232.6240 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  1.386E+006
      Log Koc:  6.142 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.516 (BCF = 3282)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.802E+016  hours   (1.167E+015 days)
    Half-Life from Model Lake : 3.056E+017  hours   (1.274E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       1.88e-008       1.1          1000       
   Water     4.13            1.44e+003    1000       
   Soil      61.8            2.88e+003    1000       
   Sediment  34.1            1.3e+004     0          
     Persistence Time: 4.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement