ChemSpider 2D Image | Ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-(3,4-dimethylphenyl)glycyl}-1-piperazinecarboxylate | C23H28ClN3O5S

Ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-(3,4-dimethylphenyl)glycyl}-1-piperazinecarboxylate

  • Molecular FormulaC23H28ClN3O5S
  • Average mass494.004 Da
  • Monoisotopic mass493.143829 Da
  • ChemSpider ID2220954

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[[(4-chlorophenyl)sulfonyl](3,4-dimethylphenyl)amino]acetyl]-, ethyl ester [ACD/Index Name]
4-{N-[(4-Chlorophényl)sulfonyl]-N-(3,4-diméthylphényl)glycyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-(3,4-dimethylphenyl)glycyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{N-[(4-chlorphenyl)sulfonyl]-N-(3,4-dimethylphenyl)glycyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-{2-[(4-Chloro-benzenesulfonyl)-(3,4-dimethyl-phenyl)-amino]-acetyl}-piperazine-1-carboxylic acid ethyl ester
ethyl 4-[N-[(4-chlorophenyl)sulfonyl]-N-(3,4-dimethylphenyl)glycyl]-1-piperazinecarboxylate
ethyl 4-{N-[(4-chlorophenyl)sulfonyl]-N-(3,4-dimethylphenyl)glycyl}piperazine-1-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 364.9±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.85
ACD/KOC (pH 5.5): 2652.32
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.85
ACD/KOC (pH 7.4): 2652.33
Polar Surface Area: 96 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 370.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-014  (Modified Grain method)
    Subcooled liquid VP: 3.29E-011 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):  0.298
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7290
   Biowin2 (Non-Linear Model)     :   0.2374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6503  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3496
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0533
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 15.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  299 
   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 =  95.8186 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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    :  6.296E+004
      Log Koc:  4.799 

 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 = 2.383 (BCF = 241.4)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.474E+009  hours   (2.698E+008 days)
    Half-Life from Model Lake : 7.063E+010  hours   (2.943E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00973         2.68         1000       
   Water     4.93            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  2.12            3.89e+004    0          
     Persistence Time: 6.3e+003 hr

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