ChemSpider 2D Image | Ethyl 4-[N-(methylsulfonyl)-N-phenylglycyl]-1-piperazinecarboxylate | C16H23N3O5S

Ethyl 4-[N-(methylsulfonyl)-N-phenylglycyl]-1-piperazinecarboxylate

  • Molecular FormulaC16H23N3O5S
  • Average mass369.436 Da
  • Monoisotopic mass369.135834 Da
  • ChemSpider ID1703814

More details:

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

1-Piperazinecarboxylic acid, 4-[2-[(methylsulfonyl)phenylamino]acetyl]-, ethyl ester [ACD/Index Name]
4-[N-(Méthylsulfonyl)-N-phénylglycyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[N-(methylsulfonyl)-N-phenylglycyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
ethyl 4-[N-(methylsulfonyl)-N-phenylglycyl]piperazine-1-carboxylate
Ethyl-4-[N-(methylsulfonyl)-N-phenylglycyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[2-(Methanesulfonyl-phenyl-amino)-acetyl]-piperazine-1-carboxylic acid ethyl ester
ETHYL 4-[2-(N-PHENYLMETHANESULFONAMIDO)ACETYL]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: 551.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 96.71
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.17
ACD/KOC (pH 7.4): 96.71
Polar Surface Area: 96 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 277.4±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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  940.2
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9894
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0841
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5780
 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):  3.89E-006 Pa (2.92E-008 mm Hg)
  Log Koa (Koawin est  ): 11.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.0357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.741 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9951 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  598
      Log Koc:  2.777 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+009  hours   (4.224E+007 days)
    Half-Life from Model Lake : 1.106E+010  hours   (4.608E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000638        3.72         1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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