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Search term: MF = 'C_{26}H_{23}N_{5}O'

ChemSpider 2D Image | 2-Amino-1-benzyl-N-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C26H23N5O

2-Amino-1-benzyl-N-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID1470936

More details:






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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-(3,4-dimethylphenyl)-1-(phenylmethyl)- [ACD/Index Name]
2-Amino-1-benzyl-N-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-benzyl-N-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-benzyl-N-(3,4-diméthylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-1-benzyl-N-(3,4-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
378202-27-8 [RN]
c26h23n5o

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

ZINC02291403 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 631.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.5±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 125.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2931.03
ACD/KOC (pH 5.5): 10548.51
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2933.14
ACD/KOC (pH 7.4): 10556.08
Polar Surface Area: 86 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 325.5±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-016  (Modified Grain method)
    Subcooled liquid VP: 4.64E-013 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):  0.0199
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -18.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.6816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9508  (months      )
   Biowin4 (Primary Survey Model) :   3.2045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4471
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6875
 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):  6.19E-011 Pa (4.64E-013 mm Hg)
  Log Koa (Koawin est  ): 23.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+004 
       Octanol/air (Koa) model:  3.18E+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 = 245.7867 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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    :  8.457E+005
      Log Koc:  5.927 

 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 = 2.856 (BCF = 717.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+017  hours   (6.364E+015 days)
    Half-Life from Model Lake : 1.666E+018  hours   (6.943E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       1.46e-007       1.04         1000       
   Water     7.39            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.62            1.3e+004     0          
     Persistence Time: 3.16e+003 hr




                    

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