ChemSpider 2D Image | Ethyl 4-({3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-quinoxalinyl}amino)benzoate | C27H24N6O2

Ethyl 4-({3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-quinoxalinyl}amino)benzoate

  • Molecular FormulaC27H24N6O2
  • Average mass464.518 Da
  • Monoisotopic mass464.196075 Da
  • ChemSpider ID1434486

More details:

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

4-({3-[(3-Méthyl-1-phényl-1H-pyrazol-5-yl)amino]-2-quinoxalinyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-quinoxalinyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-quinoxalinyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-2-chinoxalinyl}amino)benzoat [German] [ACD/IUPAC Name]
955890-86-5 [RN]
ethyl 4-({3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]quinoxalin-2-yl}amino)benzoate
ethyl 4-[[3-[(5-methyl-2-phenylpyrazol-3-yl)amino]quinoxalin-2-yl]amino]benzoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.8±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 135.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24801.85
ACD/KOC (pH 5.5): 48644.44
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24826.42
ACD/KOC (pH 7.4): 48692.64
Polar Surface Area: 94 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 360.5±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 6.63E-012 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):  0.008636
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.573E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -19.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4158
   Biowin2 (Non-Linear Model)     :   0.2797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9901  (months      )
   Biowin4 (Primary Survey Model) :   3.1261  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4351
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0909
 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):  8.84E-010 Pa (6.63E-012 mm Hg)
  Log Koa (Koawin est  ): 26.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+003 
       Octanol/air (Koa) model:  2.47E+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 = 401.7977 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.167 Min
   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    :  5.02E+005
      Log Koc:  5.701 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.285E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.125  years  
  Kb Half-Life at pH 7:      51.250  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.939 (BCF = 8687)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.949E+018  hours   (2.062E+017 days)
    Half-Life from Model Lake : 5.398E+019  hours   (2.249E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       1.75e-010       0.639        1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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