ChemSpider 2D Image | MFCD00398566 | C18H13N5

MFCD00398566

  • Molecular FormulaC18H13N5
  • Average mass299.329 Da
  • Monoisotopic mass299.117096 Da
  • ChemSpider ID614805

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carbonitrile, 2-amino-1-(2-methylphenyl)- [ACD/Index Name]
2-AMINO-1-(2-METHYLPHENYL)-1H-PYRROLO(2,3-B)QUINOXALINE-3-CARBONITRILE
2-Amino-1-(2-methylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-(2-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-(2-méthylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [French] [ACD/IUPAC Name]
MFCD00398566
2-amino-1-(2-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
300805-35-0 [RN]

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

BIM-0005041.P001 [DBID]
CBMicro_004880 [DBID]
EU-0013775 [DBID]
ZINC00090103 [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: 487.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.7±28.7 °C
    Index of Refraction: 1.738
    Molar Refractivity: 89.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.41
    ACD/KOC (pH 5.5): 1217.01
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.42
    ACD/KOC (pH 7.4): 1217.06
    Polar Surface Area: 81 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 221.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-011  (Modified Grain method)
    Subcooled liquid VP: 7.58E-009 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):  2.742
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.303E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -16.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7330
   Biowin2 (Non-Linear Model)     :   0.8882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2455  (months      )
   Biowin4 (Primary Survey Model) :   3.1738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5769
 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):  1.01E-006 Pa (7.58E-009 mm Hg)
  Log Koa (Koawin est  ): 19.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97 
       Octanol/air (Koa) model:  4.39E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1753 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.812E+004
      Log Koc:  4.893 

 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 = 1.356 (BCF = 22.68)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+015  hours   (6.585E+013 days)
    Half-Life from Model Lake : 1.724E+016  hours   (7.183E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       6.05e-010       4.2          1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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