ChemSpider 2D Image | 2-Amino-1-(4-isopropylphenyl)-N-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C25H29N5O

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

  • Molecular FormulaC25H29N5O
  • Average mass415.531 Da
  • Monoisotopic mass415.237213 Da
  • ChemSpider ID1516154

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-methylbutyl)-1-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
2-Amino-1-(4-isopropylphenyl)-N-(3-methylbutyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-(4-isopropylphenyl)-N-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-(4-isopropylphényl)-N-(3-méthylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{2-amino-1-[4-(methylethyl)phenyl]pyrrolo[2,3-b]quinoxalin-3-yl}-N-(3-methylbutyl)carboxamide
2-Amino-1-(4-isopropyl-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (3-methyl-butyl)-amide
2-amino-N-(3-methylbutyl)-1-(4-propan-2-ylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-N-(3-methylbutyl)-1-[4-(propan-2-yl)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
587006-99-3 [RN]

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

ZINC02399070 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 571.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.6±30.1 °C
    Index of Refraction: 1.651
    Molar Refractivity: 122.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3283.73
    ACD/KOC (pH 5.5): 11441.83
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3286.70
    ACD/KOC (pH 7.4): 11452.17
    Polar Surface Area: 86 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 336.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-015  (Modified Grain method)
    Subcooled liquid VP: 3.51E-012 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):  0.02321
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -19.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5808
   Biowin2 (Non-Linear Model)     :   0.1779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0169  (months      )
   Biowin4 (Primary Survey Model) :   3.2767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4494
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2866
 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):  4.68E-010 Pa (3.51E-012 mm Hg)
  Log Koa (Koawin est  ): 24.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+003 
       Octanol/air (Koa) model:  6.97E+011 
   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 = 220.6948 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  1.726E+006
      Log Koc:  6.237 

 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 = 2.829 (BCF = 674.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.639E+018  hours   (1.516E+017 days)
    Half-Life from Model Lake : 3.969E+019  hours   (1.654E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       7.34e-010       1.16         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement