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Search term: MF = 'C_{19}H_{20}FN_{3}O_{4}'
ChemSpider 2D Image | 2-[4-(4-Nitrophenyl)-1-piperazinyl]ethyl 4-fluorobenzoate | C19H20FN3O4

2-[4-(4-Nitrophenyl)-1-piperazinyl]ethyl 4-fluorobenzoate

  • Molecular FormulaC19H20FN3O4
  • Average mass373.378 Da
  • Monoisotopic mass373.143799 Da
  • ChemSpider ID2957871

More details:

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

2-[4-(4-Nitrophenyl)-1-piperazinyl]ethyl 4-fluorobenzoate [ACD/IUPAC Name]
2-[4-(4-Nitrophenyl)-1-piperazinyl]ethyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
338748-59-7 [RN]
4-Fluorobenzoate de 2-[4-(4-nitrophényl)-1-pipérazinyl]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, 2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl ester [ACD/Index Name]
2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl 4-fluorobenzoate
2-[4-(4-nitrophenyl)piperazino]ethyl 4-fluorobenzenecarboxylate
MFCD01315637 [MDL number]

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

Bionet1_002800 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.7±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 231.72
    ACD/KOC (pH 5.5): 1438.12
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 426.55
    ACD/KOC (pH 7.4): 2647.30
    Polar Surface Area: 79 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 288.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 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):  30.45
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.695E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -11.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7816
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4281  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8671  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1513
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5474
 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-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3642 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.623E+004
      Log Koc:  4.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.688E-002  L/mol-sec
  Kb Half-Life at pH 8:     119.945  days   
  Kb Half-Life at pH 7:       3.284  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.810 (BCF = 64.63)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.58E+010  hours   (6.584E+008 days)
    Half-Life from Model Lake : 1.724E+011  hours   (7.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       9.76e-007       1.83         1000       
   Water     5.53            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.31            3.89e+004    0          
     Persistence Time: 7.15e+003 hr

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