ChemSpider 2D Image | Ethyl 4-{N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate | C22H26FN3O5S

Ethyl 4-{N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate

  • Molecular FormulaC22H26FN3O5S
  • Average mass463.522 Da
  • Monoisotopic mass463.157715 Da
  • ChemSpider ID960190

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[(2-fluorophenyl)[(4-methylphenyl)sulfonyl]amino]acetyl]-, ethyl ester [ACD/Index Name]
4-{N-(2-Fluorophényl)-N-[(4-méthylphényl)sulfonyl]glycyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{N-(2-fluorphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-{2-[(2-Fluoro-phenyl)-(toluene-4-sulfonyl)-amino]-acetyl}-piperazine-1-carboxylic acid ethyl ester
500189-23-1 [RN]
ethyl 4-(2-(N-(2-fluorophenyl)-4-methylphenylsulfonamido)acetyl)piperazine-1-carboxylate
ETHYL 4-[2-(2-FLUORO-N-(4-METHYLPHENYL)SULFONYLANILINO)ACETYL]PIPERAZINE-1-CARBOXYLATE
ETHYL 4-{2-[N-(2-FLUOROPHENYL)4-METHYLBENZENESULFONAMIDO]ACETYL}PIPERAZINE-1-CARBOXYLATE
ethyl 4-{N-(2-fluorophenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate

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

BAS 01923877 [DBID]
NCGC00099119-01 [DBID]
ZINC00869444 [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: 622.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.1±34.3 °C
    Index of Refraction: 1.598
    Molar Refractivity: 118.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.79
    ACD/KOC (pH 5.5): 856.51
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.79
    ACD/KOC (pH 7.4): 856.51
    Polar Surface Area: 96 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 346.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-010 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):  3.275
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0612
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5921  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3747
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 13.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9331 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.106 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    :  3.887E+004
      Log Koc:  4.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.619 (BCF = 41.63)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.407E+009  hours   (1.836E+008 days)
    Half-Life from Model Lake : 4.808E+010  hours   (2.003E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.00345         4.21         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.202           3.89e+004    0          
     Persistence Time: 6.19e+003 hr

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