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Search term: MF = 'C_{19}H_{16}N_{6}'
ChemSpider 2D Image | 2-Amino-1-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile | C19H16N6

2-Amino-1-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

  • Molecular FormulaC19H16N6
  • Average mass328.371 Da
  • Monoisotopic mass328.143646 Da
  • ChemSpider ID798604

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carbonitrile, 2-amino-1-[4-(dimethylamino)phenyl]- [ACD/Index Name]
2-Amino-1-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]chinoxalin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-[4-(diméthylamino)phényl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [French] [ACD/IUPAC Name]
2-AMINO-1-(4-DIMETHYLAMINOPHENYL)PYRROLO[2,3-B]QUINOXALINE-3-CARBONITRILE
2-amino-1-[4-(dimethylamino)phenyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile
307336-15-8 [RN]

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

ZINC00499591 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 521.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.3±30.1 °C
    Index of Refraction: 1.718
    Molar Refractivity: 97.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 132.01
    ACD/KOC (pH 5.5): 1146.81
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 132.04
    ACD/KOC (pH 7.4): 1147.15
    Polar Surface Area: 84 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 247.2±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-011  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  3.825
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -18.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4592
   Biowin2 (Non-Linear Model)     :   0.2423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0014  (months      )
   Biowin4 (Primary Survey Model) :   2.9124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3691
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4392
 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):  2.63E-007 Pa (1.97E-009 mm Hg)
  Log Koa (Koawin est  ): 20.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.4 
       Octanol/air (Koa) model:  1.3E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.3645 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.578 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 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 = 1.071 (BCF = 11.78)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.148E+017  hours   (4.784E+015 days)
    Half-Life from Model Lake : 1.253E+018  hours   (5.219E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.01e-011       0.986        1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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