ChemSpider 2D Image | Cyclohexyl 2-amino-1-(4-butylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C27H30N4O2

Cyclohexyl 2-amino-1-(4-butylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC27H30N4O2
  • Average mass442.553 Da
  • Monoisotopic mass442.236877 Da
  • ChemSpider ID1458547

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-(4-butylphenyl)-, cyclohexyl ester [ACD/Index Name]
2-Amino-1-(4-butylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 2-amino-1-(4-butylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Cyclohexyl-2-amino-1-(4-butylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-(4-butyl-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid cyclohexyl ester
840510-91-0 [RN]
AC1LZ4MM
AGN-PC-0KA1UD
AKOS005643502
cyclohexyl 2-amino-1-(4-butylphenyl)pyrrolo[2,3-b]quinoxaline-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 584.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 307.0±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 128.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.46
    ACD/LogD (pH 5.5): 6.36
    ACD/BCF (pH 5.5): 40419.66
    ACD/KOC (pH 5.5): 69001.21
    ACD/LogD (pH 7.4): 6.36
    ACD/BCF (pH 7.4): 40460.24
    ACD/KOC (pH 7.4): 69070.49
    Polar Surface Area: 83 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 344.1±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-014  (Modified Grain method)
    Subcooled liquid VP: 1.89E-011 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):  0.0007205
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1589 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 :   1.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -16.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6404
   Biowin2 (Non-Linear Model)     :   0.7888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1981
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0610
 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):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 22.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  4.66E+009 
   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 = 219.7661 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 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    :  8.666E+006
      Log Koc:  6.938 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.036 (BCF = 1.086e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.768E+014  hours   (2.82E+013 days)
    Half-Life from Model Lake : 7.383E+015  hours   (3.076E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       6.23e-007       1.17         1000       
   Water     2.84            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  50.7            8.1e+003     0          
     Persistence Time: 3.54e+003 hr

    Click to predict properties on the Chemicalize site


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