ChemSpider 2D Image | 2-Amino-1-[(3H-indol-3-ylidenemethyl)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H23N7O

2-Amino-1-[(3H-indol-3-ylidenemethyl)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC28H23N7O
  • Average mass473.529 Da
  • Monoisotopic mass473.196411 Da
  • ChemSpider ID5205154

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[(3H-indol-3-ylidenemethyl)amino]-N-(2-phenylethyl)- [ACD/Index Name]
2-Amino-1-[(3H-indol-3-ylidenemethyl)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[(3H-indol-3-ylidèneméthyl)amino]-N-(2-phényléthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-1-[(3H-indol-3-ylidenmethyl)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]

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

ZINC02247392 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.748
Molar Refractivity: 138.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 34.92
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 35.16
ACD/KOC (pH 7.4): 201.28
Polar Surface Area: 110 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 61.5±7.0 dyne/cm
Molar Volume: 340.1±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  332.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-018  (Modified Grain method)
    Subcooled liquid VP: 5.25E-015 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):  0.3828
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -23.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6813
   Biowin2 (Non-Linear Model)     :   0.3647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9107  (months      )
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6085
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1619
 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):  7E-013 Pa (5.25E-015 mm Hg)
  Log Koa (Koawin est  ): 26.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E+006 
       Octanol/air (Koa) model:  7.31E+013 
   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 = 271.5966 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.355 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4.113E+007
      Log Koc:  7.614 

 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 = 1.402 (BCF = 25.22)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.889E+022  hours   (1.204E+021 days)
    Half-Life from Model Lake : 3.152E+023  hours   (1.313E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.13e-010       0.643        1000       
   Water     12.4            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.169           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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