ChemSpider 2D Image | MFCD01943248 | C19H15N5O2

MFCD01943248

  • Molecular FormulaC19H15N5O2
  • Average mass345.355 Da
  • Monoisotopic mass345.122589 Da
  • ChemSpider ID745699

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carbonitrile, 2-amino-1-(3,4-dimethoxyphenyl)- [ACD/Index Name]
2-AMINO-1-(3,4-DIMETHOXYPHENYL)-1H-PYRROLO(2,3-B)QUINOXALINE-3-CARBONITRILE
2-Amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-(3,4-diméthoxyphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [French] [ACD/IUPAC Name]
MFCD01943248
2-amino-1-(3,4-dimethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
328039-40-3 [RN]

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

ZINC00390237 [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: 526.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 96.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.52
    ACD/KOC (pH 5.5): 797.92
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.52
    ACD/KOC (pH 7.4): 797.95
    Polar Surface Area: 99 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 249.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-012  (Modified Grain method)
    Subcooled liquid VP: 9.21E-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):  8.623
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -19.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1024  (months      )
   Biowin4 (Primary Survey Model) :   3.3301  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0871
 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):  1.23E-007 Pa (9.21E-010 mm Hg)
  Log Koa (Koawin est  ): 20.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  1.74E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3030 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.444E+004
      Log Koc:  4.388 

 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 = 0.661 (BCF = 4.58)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.36E+017  hours   (2.233E+016 days)
    Half-Life from Model Lake : 5.847E+018  hours   (2.436E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.53e-011       3.08         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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