ChemSpider 2D Image | Ethyl 4-{N-methyl-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate | C17H25N3O5S

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

  • Molecular FormulaC17H25N3O5S
  • Average mass383.462 Da
  • Monoisotopic mass383.151489 Da
  • ChemSpider ID865823

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[methyl[(4-methylphenyl)sulfonyl]amino]acetyl]-, ethyl ester [ACD/Index Name]
4-{N-Méthyl-N-[(4-méthylphényl)sulfonyl]glycyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{N-methyl-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{N-methyl-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-{2-[Methyl-(toluene-4-sulfonyl)-amino]-acetyl}-piperazine-1-carboxylic acid ethyl ester
505052-06-2 [RN]
ethyl 4-({methyl[(4-methylphenyl)sulfonyl]amino}acetyl)-1-piperazinecarboxylate
ethyl 4-(2-(N,4-dimethylphenylsulfonamido)acetyl)piperazine-1-carboxylate
ETHYL 4-[2-(N-METHYL4-METHYLBENZENESULFONAMIDO)ACETYL]PIPERAZINE-1-CARBOXYLATE
ethyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/40673135 [DBID]
BAS 03106965 [DBID]
ZINC00657332 [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: 559.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 292.0±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 98.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.75
    ACD/KOC (pH 5.5): 227.24
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.75
    ACD/KOC (pH 7.4): 227.24
    Polar Surface Area: 96 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 300.2±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1018
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2615.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9093
   Biowin2 (Non-Linear Model)     :   0.8631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1760  (months      )
   Biowin4 (Primary Survey Model) :   3.6250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0926
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0725
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0068 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4532
      Log Koc:  3.656 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+010  hours   (4.55E+008 days)
    Half-Life from Model Lake : 1.191E+011  hours   (4.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000101        4.43         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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