ChemSpider 2D Image | 2-[3-(Diethylamino)-2-oxo-1(2H)-quinoxalinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide | C22H25FN4O2

2-[3-(Diethylamino)-2-oxo-1(2H)-quinoxalinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

  • Molecular FormulaC22H25FN4O2
  • Average mass396.458 Da
  • Monoisotopic mass396.196167 Da
  • ChemSpider ID3973018

More details:

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

1(2H)-Quinoxalineacetamide, 3-(diethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-oxo- [ACD/Index Name]
2-[3-(Diethylamino)-2-oxo-1(2H)-chinoxalinyl]-N-[2-(4-fluorphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-[3-(Diethylamino)-2-oxo-1(2H)-quinoxalinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide [ACD/IUPAC Name]
2-[3-(Diéthylamino)-2-oxo-1(2H)-quinoxalinyl]-N-[2-(4-fluorophényl)éthyl]acétamide [French] [ACD/IUPAC Name]

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

ZINC06601975 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.596
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.68
ACD/KOC (pH 5.5): 633.81
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.76
ACD/KOC (pH 7.4): 634.74
Polar Surface Area: 65 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 327.8±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-010 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):  38.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  661.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.122E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2238
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0118
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2401
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 13.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  4.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5343 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 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    :  1.154E+005
      Log Koc:  5.062 

 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 = 1.032 (BCF = 10.77)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+009  hours   (2.218E+008 days)
    Half-Life from Model Lake : 5.807E+010  hours   (2.42E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00708         2.24         1000       
   Water     17.7            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 3.4e+003 hr

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