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Search term: MF = 'C_{20}H_{21}FN_{4}O_{4}'
ChemSpider 2D Image | N-(4-Fluorophenyl)-2-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-3-oxo-1-piperazinecarboxamide | C20H21FN4O4

N-(4-Fluorophenyl)-2-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-3-oxo-1-piperazinecarboxamide

  • Molecular FormulaC20H21FN4O4
  • Average mass400.404 Da
  • Monoisotopic mass400.154694 Da
  • ChemSpider ID2089114

More details:

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

2-Piperazineacetamide, 1-[[(4-fluorophenyl)amino]carbonyl]-N-(4-methoxyphenyl)-3-oxo- [ACD/Index Name]
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]-3-oxotetrahydro-1(2H)-pyrazinecarboxamide
N-(4-Fluorophenyl)-2-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-3-oxo-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-2-{2-[(4-méthoxyphényl)amino]-2-oxoéthyl}-3-oxo-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-2-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-3-oxo-1-piperazincarboxamid [German] [ACD/IUPAC Name]
N-(4-fluorophenyl)-2-{[(4-methoxyphenyl)carbamoyl]methyl}-3-oxopiperazine-1-carboxamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 764.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 415.9±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.19
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.21
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.66
ACD/KOC (pH 7.4): 70.18
Polar Surface Area: 100 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 295.4±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):  672.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-016  (Modified Grain method)
    Subcooled liquid VP: 9.03E-013 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):  755.7
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.87 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 :   2.19E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.540E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -21.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2991
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7408  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1393
 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):  1.2E-010 Pa (9.03E-013 mm Hg)
  Log Koa (Koawin est  ): 21.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E+004 
       Octanol/air (Koa) model:  1.41E+009 
   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 =  68.3951 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 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    :  5094
      Log Koc:  3.707 

 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:  2.19E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.35E+019  hours   (2.229E+018 days)
    Half-Life from Model Lake : 5.836E+020  hours   (2.432E+019 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       3.97e-010       3.75         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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