ChemSpider 2D Image | Propyl 2-amino-1-propyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C17H20N4O2

Propyl 2-amino-1-propyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID1525129

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-propyl-, propyl ester [ACD/Index Name]
2-Amino-1-propyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de propyle [French] [ACD/IUPAC Name]
Propyl 2-amino-1-propyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Propyl-2-amino-1-propyl-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
845808-20-0 [RN]
AC1M03U0
AGN-PC-0KB6PS
AKOS024480890
MCULE-7781868105
MolPort-000-641-347
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02418498 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.8±28.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 87.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 428.08
    ACD/KOC (pH 5.5): 2659.72
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 429.51
    ACD/KOC (pH 7.4): 2668.58
    Polar Surface Area: 83 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 239.8±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.85E-008 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):  4.78
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  627.48 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 :   7.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.974E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -12.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5393
   Biowin2 (Non-Linear Model)     :   0.6782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2932
 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):  1.18E-005 Pa (8.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4444 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.94E+004
      Log Koc:  4.288 

 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 = 1.308 (BCF = 20.33)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+011  hours   (6.098E+009 days)
    Half-Life from Model Lake : 1.597E+012  hours   (6.653E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       8.25e-007       2.37         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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