2-Amino-1-(4-methoxybenzyl)-N-(6-methyl-2-heptanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

Molecular FormulaC₂₇H₃₃N₅O₂
Average mass459.583 Da
Monoisotopic mass459.263428 Da
ChemSpider ID3215503

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Names and Synonyms

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-(1,5-dimethylhexyl)-1-[(4-methoxyphenyl)methyl]- [ACD/Index Name]

2-Amino-1-(4-methoxybenzyl)-N-(6-methyl-2-heptanyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]

2-Amino-1-(4-methoxybenzyl)-N-(6-methyl-2-heptanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]

2-Amino-1-(4-méthoxybenzyl)-N-(6-méthyl-2-heptanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]

{2-amino-1-[(4-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxalin-3-yl}-N-(1,5-dimethylhexyl)carboxamide

2-Amino-1-(4-methoxy-benzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (1,5-dimethyl-hexyl)-amide

2-amino-1-(4-methoxybenzyl)-N-(6-methylheptan-2-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

2-amino-1-[(4-methoxyphenyl)methyl]-N-(6-methylheptan-2-yl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

376620-20-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.2±0.1 g/cm³
Boiling Point:	707.7±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	103.5±3.0 kJ/mol
Flash Point:	381.8±32.9 °C
Index of Refraction:	1.630
Molar Refractivity:	133.3±0.5 cm³
#H bond acceptors:	7
#H bond donors:	3
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	6.19
ACD/LogD (pH 5.5):	5.20
ACD/BCF (pH 5.5):	5226.53
ACD/KOC (pH 5.5):	15955.40
ACD/LogD (pH 7.4):	5.20
ACD/BCF (pH 7.4):	5234.01
ACD/KOC (pH 7.4):	15978.24
Polar Surface Area:	95 Å²
Polarizability:	52.9±0.5 10^-24cm³
Surface Tension:	45.5±7.0 dyne/cm
Molar Volume:	374.7±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-016  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.004449
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.142E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -18.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6371
   Biowin2 (Non-Linear Model)     :   0.3811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9362  (months      )
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4324
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1744
 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):  8.35E-011 Pa (6.26E-013 mm Hg)
  Log Koa (Koawin est  ): 23.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  6.81E+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 = 250.3729 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.513 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    :  2.477E+006
      Log Koc:  6.394 

 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 = 3.226 (BCF = 1683)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+017  hours   (4.712E+015 days)
    Half-Life from Model Lake : 1.234E+018  hours   (5.14E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.31e-007       1.03         1000       
   Water     5.75            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 3.63e+003 hr

Click to predict properties on the Chemicalize site

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2-Amino-1-(4-methoxybenzyl)-N-(6-methyl-2-heptanyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

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