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Search term: MBAYRNWABHVVII (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Ethyl 4-{N-(4-chloro-2-methylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate | C23H28ClN3O5S

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

  • Molecular FormulaC23H28ClN3O5S
  • Average mass494.004 Da
  • Monoisotopic mass493.143829 Da
  • ChemSpider ID2170722

More details:






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

1-Piperazinecarboxylic acid, 4-[2-[(4-chloro-2-methylphenyl)[(4-methylphenyl)sulfonyl]amino]acetyl]-, ethyl ester [ACD/Index Name]
4-{N-(4-Chloro-2-méthylphényl)-N-[(4-méthylphényl)sulfonyl]glycyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{N-(4-chloro-2-methylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
ethyl 4-{N-(4-chloro-2-methylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
Ethyl-4-{N-(4-chlor-2-methylphenyl)-N-[(4-methylphenyl)sulfonyl]glycyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
361199-70-4 [RN]
4-{2-[(4-Chloro-2-methyl-phenyl)-(toluene-4-sulfonyl)-amino]-acetyl}-piperazine-1-carboxylic acid ethyl ester
ethyl 4-(2-(N-(4-chloro-2-methylphenyl)-4-methylphenylsulfonamido)acetyl)piperazine-1-carboxylate
ethyl 4-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
ETHYL 4-{2-[N-(4-CHLORO-2-METHYLPHENYL)4-METHYLBENZENESULFONAMIDO]ACETYL}PIPERAZINE-1-CARBOXYLATE

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

ChemDiv1_007066 [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: 664.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 355.9±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: 4.94
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.07
    ACD/KOC (pH 5.5): 3239.32
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.07
    ACD/KOC (pH 7.4): 3239.34
    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 =  61.3221 E-12 cm3/molecule-sec
          Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.093 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       0.0111          4.19         1000       
       Water     4.71            4.32e+003    1000       
       Soil      93.3            8.64e+003    1000       
       Sediment  2.02            3.89e+004    0          
         Persistence Time: 6.68e+003 hr
    
    
    
    
                        

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