ChemSpider 2D Image | Ethyl 4-[(2,3-diphenyl-6-quinoxalinyl)carbonyl]-1-piperazinecarboxylate | C28H26N4O3

Ethyl 4-[(2,3-diphenyl-6-quinoxalinyl)carbonyl]-1-piperazinecarboxylate

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID3127997

More details:

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

1-Piperazinecarboxylic acid, 4-[(2,3-diphenyl-6-quinoxalinyl)carbonyl]-, ethyl ester [ACD/Index Name]
4-[(2,3-Diphényl-6-quinoxalinyl)carbonyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(2,3-diphenyl-6-quinoxalinyl)carbonyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-[(2,3-diphenyl-6-chinoxalinyl)carbonyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
ethyl 4-[(2,3-diphenylquinoxalin-6-yl)carbonyl]piperazine-1-carboxylate
ethyl 4-[(2,3-diphenylquinoxalin-6-yl)carbonyl]piperazinecarboxylate

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

A1676/0071520 [DBID]
TimTec1_000470 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 630.1±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: 334.9±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 134.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 359.94
ACD/KOC (pH 5.5): 2351.56
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 359.95
ACD/KOC (pH 7.4): 2351.57
Polar Surface Area: 76 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 370.8±3.0 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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.6894
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0713
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1113  (months      )
   Biowin4 (Primary Survey Model) :   3.5835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3571
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0697
 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-010 Pa (1.89E-012 mm Hg)
  Log Koa (Koawin est  ): 19.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+004 
       Octanol/air (Koa) model:  3.41E+006 
   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 =  57.3164 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.239 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    :  1.116E+006
      Log Koc:  6.048 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.212 (BCF = 163)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+014  hours   (4.971E+012 days)
    Half-Life from Model Lake : 1.301E+015  hours   (5.423E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       4.94e-005       4.48         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr


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