ChemSpider 2D Image | Pentyl 2-amino-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C21H28N4O2

Pentyl 2-amino-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC21H28N4O2
  • Average mass368.473 Da
  • Monoisotopic mass368.221222 Da
  • ChemSpider ID1525093

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(3-methylbutyl)-, pentyl ester [ACD/Index Name]
2-Amino-1-(3-méthylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de pentyle [French] [ACD/IUPAC Name]
Pentyl 2-amino-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Pentyl-2-amino-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-(3-methyl-butyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid pentyl ester
845806-91-9 [RN]
AC1M03PO
AGN-PC-0KB6OR
AKOS005644396
MCULE-6352140511
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02418406 [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: 550.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.0±28.7 °C
    Index of Refraction: 1.612
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.70
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24315.83
    ACD/KOC (pH 5.5): 47927.57
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24397.53
    ACD/KOC (pH 7.4): 48088.60
    Polar Surface Area: 83 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 303.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-011  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  0.05344
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.387E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -12.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.8572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0819
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2180
 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):  1.19E-006 Pa (8.91E-009 mm Hg)
  Log Koa (Koawin est  ): 16.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  8.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.0882 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.882E+005
      Log Koc:  5.275 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.764 (BCF = 580.9)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.132E+010  hours   (2.138E+009 days)
    Half-Life from Model Lake : 5.598E+011  hours   (2.333E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       2.2e-005        2.25         1000       
   Water     10              900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.51            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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