ChemSpider 2D Image | Ethyl 4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinecarboxylate | C17H26N2O4S

Ethyl 4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinecarboxylate

  • Molecular FormulaC17H26N2O4S
  • Average mass354.464 Da
  • Monoisotopic mass354.161316 Da
  • ChemSpider ID1058973

More details:






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

1-Piperazinecarboxylic acid, 4-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-, ethyl ester [ACD/Index Name]
4-{[4-(2-Méthyl-2-propanyl)phényl]sulfonyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
Piperazine-1-carboxylic acid, 4-(4-tert-butylbenzenesulfonyl)-, ethyl ester
4-(4-tert-Butyl-benzenesulfonyl)-piperazine-1-carboxylic acid ethyl ester
ethyl 4-[(4-tert-butylphenyl)sulfonyl]piperazine-1-carboxylate
ethyl 4-{[4-(tert-butyl)phenyl]sulfonyl}piperazinecarboxylate
IKRJTIJUCQTEAE-UHFFFAOYSA-N

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

A2939/0123752 [DBID]
ZINC01073012 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 472.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 239.4±31.5 °C
Index of Refraction: 1.547
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 212.06
ACD/KOC (pH 5.5): 1610.24
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 212.06
ACD/KOC (pH 7.4): 1610.25
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 296.6±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.98E-007 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):  7.871
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.052E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4744
   Biowin2 (Non-Linear Model)     :   0.0607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1570  (months      )
   Biowin4 (Primary Survey Model) :   3.3765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1554
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6522
 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):  7.97E-005 Pa (5.98E-007 mm Hg)
  Log Koa (Koawin est  ): 12.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  1.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3711 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.709 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.363E+004
      Log Koc:  4.135 

 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 = 1.887 (BCF = 77.06)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+008  hours   (4.333E+006 days)
    Half-Life from Model Lake : 1.134E+009  hours   (4.727E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000148        5.42         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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