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Search term: MF = 'C_{20}H_{21}ClFN_{3}O_{3}'
ChemSpider 2D Image | Methyl 4-({[4-(2-chloro-4-fluorobenzyl)-1-piperazinyl]carbonyl}amino)benzoate | C20H21ClFN3O3

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

  • Molecular FormulaC20H21ClFN3O3
  • Average mass405.850 Da
  • Monoisotopic mass405.125549 Da
  • ChemSpider ID12924139

More details:

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

4-({[4-(2-Chloro-4-fluorobenzyl)-1-pipérazinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-[(2-chloro-4-fluorophenyl)methyl]-1-piperazinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[4-(2-chloro-4-fluorobenzyl)-1-piperazinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[4-(2-chlor-4-fluorbenzyl)-1-piperazinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
4-{[4-(2-Chloro-4-fluoro-benzyl)-piperazine-1-carbonyl]-amino}-benzoic acid methyl ester
932813-61-1 [RN]
methyl 4-({[4-(2-chloro-4-fluorobenzyl)piperazin-1-yl]carbonyl}amino)benzoate
METHYL 4-({4-[(2-CHLORO-4-FLUOROPHENYL)METHYL]PIPERAZINE-1-CARBONYL}AMINO)BENZOATE
methyl 4-(4-(2-chloro-4-fluorobenzyl)piperazine-1-carboxamido)benzoate
methyl 4-[[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.8±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 84.21
    ACD/KOC (pH 5.5): 719.08
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.16
    ACD/KOC (pH 7.4): 1188.24
    Polar Surface Area: 62 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 299.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-011  (Modified Grain method)
    Subcooled liquid VP: 7.65E-009 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):  1.761
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -14.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7042
 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):  1.02E-006 Pa (7.65E-009 mm Hg)
  Log Koa (Koawin est  ): 18.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94 
       Octanol/air (Koa) model:  2.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4904 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.411E+004
      Log Koc:  4.149 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.253E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.753  years  
  Kb Half-Life at pH 7:      17.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.189 (BCF = 154.4)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.287E+012  hours   (3.87E+011 days)
    Half-Life from Model Lake : 1.013E+014  hours   (4.222E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       3.77e-008       2.1          1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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