ChemSpider 2D Image | MFCD03147161 | C19H14N4O4

MFCD03147161

  • Molecular FormulaC19H14N4O4
  • Average mass362.339 Da
  • Monoisotopic mass362.101501 Da
  • ChemSpider ID855401

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-carboxyphenyl)-, 3-methyl ester [ACD/Index Name]
4-(2-AMINO-3-(METHOXYCARBONYL)-1H-PYRROLO(2,3-B)QUINOXALIN-1-YL)BENZOIC ACID
4-[2-Amino-3-(methoxycarbonyl)-1H-pyrrolo[2,3-b]chinoxalin-1-yl]benzoesäure [German] [ACD/IUPAC Name]
4-[2-Amino-3-(methoxycarbonyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoic acid [ACD/IUPAC Name]
Acide 4-[2-amino-3-(méthoxycarbonyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoïque [French] [ACD/IUPAC Name]
MFCD03147161
2-Amino-1-(4-carboxy-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid methyl ester
4-(2-azaniumyl-3-methoxycarbonylpyrrolo[3,2-b]quinoxalin-1-yl)benzoate
4-[2-amino-3-(methoxycarbonyl)pyrrolo[2,3-b]quinoxalinyl]benzoic acid
4-[2-ammonio-3-(methoxycarbonyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 570.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.734
    Molar Refractivity: 95.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 3.80
    ACD/KOC (pH 5.5): 24.04
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.09
    Polar Surface Area: 120 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 65.1±7.0 dyne/cm
    Molar Volume: 238.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-013  (Modified Grain method)
    Subcooled liquid VP: 9.7E-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):  13.18
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  922.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -21.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2633
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1527
 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):  1.29E-008 Pa (9.7E-011 mm Hg)
  Log Koa (Koawin est  ): 23.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  232 
       Octanol/air (Koa) model:  4.23E+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 = 103.3993 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 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    :  3269
      Log Koc:  3.514 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+020  hours   (5.953E+018 days)
    Half-Life from Model Lake : 1.559E+021  hours   (6.495E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.32e-012       2.48         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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