ChemSpider 2D Image | Methyl 2-({[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate | C19H20FN3O3

Methyl 2-({[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate

  • Molecular FormulaC19H20FN3O3
  • Average mass357.379 Da
  • Monoisotopic mass357.148865 Da
  • ChemSpider ID4972725

More details:

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

2-({[4-(2-Fluorophényl)-1-pipérazinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-(2-fluorophenyl)-1-piperazinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[4-(2-fluorphenyl)-1-piperazinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
2-{[4-(2-Fluoro-phenyl)-piperazine-1-carbonyl]-amino}-benzoic acid methyl ester
892819-42-0 [RN]
methyl 2-({[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}amino)benzoate
methyl 2-(4-(2-fluorophenyl)piperazine-1-carboxamido)benzoate
MFCD04284391

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

ZINC06715711 [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: 563.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.5±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 458.34
    ACD/KOC (pH 5.5): 2795.24
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 458.58
    ACD/KOC (pH 7.4): 2796.68
    Polar Surface Area: 62 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 273.5±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-010  (Modified Grain method)
    Subcooled liquid VP: 4.48E-008 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):  0.8189
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -12.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2637
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8879  (months      )
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0703
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3900
 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):  5.97E-006 Pa (4.48E-008 mm Hg)
  Log Koa (Koawin est  ): 17.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.502 
       Octanol/air (Koa) model:  3.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1785 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6551
      Log Koc:  3.816 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.757 (BCF = 571.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+011  hours   (9.279E+009 days)
    Half-Life from Model Lake :  2.43E+012  hours   (1.012E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       6.19e-007       2.7          1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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