ChemSpider 2D Image | N-{2-[(4-Fluorobenzyl)amino]-2-oxoethyl}-3-oxo-3,4-dihydro-1(2H)-quinoxalinecarboxamide | C18H17FN4O3

N-{2-[(4-Fluorobenzyl)amino]-2-oxoethyl}-3-oxo-3,4-dihydro-1(2H)-quinoxalinecarboxamide

  • Molecular FormulaC18H17FN4O3
  • Average mass356.351 Da
  • Monoisotopic mass356.128479 Da
  • ChemSpider ID6339136

More details:

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

1(2H)-Quinoxalinecarboxamide, N-[2-[[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-3,4-dihydro-3-oxo- [ACD/Index Name]
1(2H)-quinoxalinecarboxamide, N-[2-[[(4-fluorophenyl)methyl]amino]-2-oxoethyl]-3-hydroxy-
N-{2-[(4-Fluorbenzyl)amino]-2-oxoethyl}-3-oxo-3,4-dihydro-1(2H)-chinoxalincarboxamid [German] [ACD/IUPAC Name]
N-{2-[(4-Fluorobenzyl)amino]-2-oxoethyl}-3-oxo-3,4-dihydro-1(2H)-quinoxalinecarboxamide [ACD/IUPAC Name]
N-{2-[(4-Fluorobenzyl)amino]-2-oxoéthyl}-3-oxo-3,4-dihydro-1(2H)-quinoxalinecarboxamide [French] [ACD/IUPAC Name]
895820-14-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
N-{2-[(4-fluorobenzyl)amino]-2-oxoethyl}-3-hydroxyquinoxaline-1(2H)-carboxamide

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

ZINC06669829 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 733.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.0±3.0 kJ/mol
    Flash Point: 397.3±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.45
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 3.01
    ACD/KOC (pH 5.5): 76.54
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 3.00
    ACD/KOC (pH 7.4): 76.46
    Polar Surface Area: 91 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 263.8±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-014  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  1805
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2078.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -17.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1882
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8963  (months      )
   Biowin4 (Primary Survey Model) :   3.7579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1645
 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):  9.59E-010 Pa (7.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E+003 
       Octanol/air (Koa) model:  5.3E+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 =  25.5445 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.025 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    :  3880
      Log Koc:  3.589 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+016  hours   (1.068E+015 days)
    Half-Life from Model Lake : 2.797E+017  hours   (1.166E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.18e-007       10           1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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