ChemSpider 2D Image | Benzyl 2-amino-1-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C24H18N4O2

Benzyl 2-amino-1-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC24H18N4O2
  • Average mass394.425 Da
  • Monoisotopic mass394.142975 Da
  • ChemSpider ID1514089

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-phenyl-, phenylmethyl ester [ACD/Index Name]
2-Amino-1-phényl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 2-amino-1-phenyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Benzyl-2-amino-1-phenyl-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
578732-36-2 [RN]
benzyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate
phenylmethyl 2-amino-1-phenylpyrrolo[3,2-b]quinoxaline-3-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 300.0±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 114.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1399.62
    ACD/KOC (pH 5.5): 6214.47
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1400.83
    ACD/KOC (pH 7.4): 6219.84
    Polar Surface Area: 83 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 296.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-013  (Modified Grain method)
    Subcooled liquid VP: 8.75E-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):  0.2309
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1755 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 :   3.13E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.619E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -17.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7564
   Biowin2 (Non-Linear Model)     :   0.9600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2159
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1769
 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):  1.17E-008 Pa (8.75E-011 mm Hg)
  Log Koa (Koawin est  ): 21.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  7.13E+008 
   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 = 112.5521 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 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    :  1.501E+006
      Log Koc:  6.177 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+016  hours   (1.548E+015 days)
    Half-Life from Model Lake : 4.053E+017  hours   (1.689E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       4.13e-009       2.28         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.983           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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