ChemSpider 2D Image | MFCD01960231 | C21H20N4O4

MFCD01960231

  • Molecular FormulaC21H20N4O4
  • Average mass392.408 Da
  • Monoisotopic mass392.148468 Da
  • ChemSpider ID855347

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-(3,4-dimethoxyphenyl)-, ethyl ester [ACD/Index Name]
2-Amino-1-(3,4-diméthoxyphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 2-AMINO-1-(3,4-DIMETHOXYPHENYL)-1H-PYRROLO(2,3-B)QUINOXALINE-3-CARBOXYLATE
Ethyl 2-amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
MFCD01960231
2-Amino-1-(3,4-dimethoxy-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid ethyl ester
374616-32-7 [RN]
ethyl 2-amino-1-(3,4-dimethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

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

EU-0013785 [DBID]
ZINC00636074 [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: 542.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.0±30.1 °C
    Index of Refraction: 1.655
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 313.54
    ACD/KOC (pH 5.5): 2129.85
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 313.81
    ACD/KOC (pH 7.4): 2131.64
    Polar Surface Area: 101 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 50.7±7.0 dyne/cm
    Molar Volume: 287.6±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.96E-010 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):  5.225
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.146 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 :   1.80E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -19.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2210  (months      )
   Biowin4 (Primary Survey Model) :   3.5564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2294
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2054
 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):  5.28E-008 Pa (3.96E-010 mm Hg)
  Log Koa (Koawin est  ): 21.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.8 
       Octanol/air (Koa) model:  3.33E+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 = 138.4609 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 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    :  3.561E+004
      Log Koc:  4.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.837 (BCF = 6.873)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.443E+017  hours   (2.685E+016 days)
    Half-Life from Model Lake : 7.029E+018  hours   (2.929E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       4.79e-011       1.85         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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