ChemSpider 2D Image | Ethyl 4-[(3-tert-butyl-4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate | C18H28N2O5S

Ethyl 4-[(3-tert-butyl-4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate

  • Molecular FormulaC18H28N2O5S
  • Average mass384.490 Da
  • Monoisotopic mass384.171906 Da
  • ChemSpider ID7555426

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

1-Piperazinecarboxylic acid, 4-[[3-(1,1-dimethylethyl)-4-methoxyphenyl]sulfonyl]-, ethyl ester [ACD/Index Name]
4-{[4-Méthoxy-3-(2-méthyl-2-propanyl)phényl]sulfonyl}-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(3-tert-butyl-4-methoxyphenyl)sulfonyl]piperazine-1-carboxylate
Ethyl 4-{[4-methoxy-3-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-{[4-methoxy-3-(2-methyl-2-propanyl)phenyl]sulfonyl}-1-piperazincarboxylat [German] [ACD/IUPAC Name]
873671-12-6 [RN]
AC1PNZBM
AGN-PC-0MPGG6
AKOS001274802
AP-263/43302193
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC08132599 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 514.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.6±3.0 kJ/mol
    Flash Point: 265.1±32.9 °C
    Index of Refraction: 1.539
    Molar Refractivity: 100.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 223.12
    ACD/KOC (pH 5.5): 1669.87
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.12
    ACD/KOC (pH 7.4): 1669.88
    Polar Surface Area: 85 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 320.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  4.402
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -10.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5920
   Biowin2 (Non-Linear Model)     :   0.2856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0325  (months      )
   Biowin4 (Primary Survey Model) :   3.4103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0573
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4583
 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):  2.05E-005 Pa (1.54E-007 mm Hg)
  Log Koa (Koawin est  ): 14.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.841 
       Mackay model           :  0.921 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.7977 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.881 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9907
      Log Koc:  3.996 

 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 = 1.949 (BCF = 88.94)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+009  hours   (7.641E+007 days)
    Half-Life from Model Lake : 2.001E+010  hours   (8.336E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.61e-005       4.86         1000       
   Water     9.32            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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