ChemSpider 2D Image | 1-Ethyl-6-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione | C21H21FN4O3

1-Ethyl-6-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID1929489

More details:






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

1-Ethyl-6-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione [ACD/IUPAC Name]
1-Éthyl-6-{[4-(2-fluorophényl)-1-pipérazinyl]carbonyl}-1,4-dihydro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
1-Ethyl-6-{[4-(2-fluorphenyl)-1-piperazinyl]carbonyl}-1,4-dihydro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
2,3-Quinoxalinedione, 1-ethyl-6-[[4-(2-fluorophenyl)-1-piperazinyl]carbonyl]-1,4-dihydro- [ACD/Index Name]

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

MLS000053218 [DBID]
SMR000067877 [DBID]
ZINC03477635 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 103.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.05
ACD/KOC (pH 5.5): 140.86
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.03
ACD/KOC (pH 7.4): 140.43
Polar Surface Area: 73 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 298.5±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-014  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  802.3
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4417e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -17.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1740
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4988  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0254
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0783
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  3.87E+005 
   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 = 196.4098 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  971.9
      Log Koc:  2.988 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+016  hours   (6.11E+014 days)
    Half-Life from Model Lake :   1.6E+017  hours   (6.665E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.85e-008       1.25         1000       
   Water     50.2            4.32e+003    1000       
   Soil      49.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr




                    

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