ChemSpider 2D Image | Ethyl 4-[(2-fluorophenyl)sulfonyl]-1-piperazinecarboxylate | C13H17FN2O4S

Ethyl 4-[(2-fluorophenyl)sulfonyl]-1-piperazinecarboxylate

  • Molecular FormulaC13H17FN2O4S
  • Average mass316.349 Da
  • Monoisotopic mass316.089294 Da
  • ChemSpider ID2565544

More details:

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

1-Piperazinecarboxylic acid, 4-[(2-fluorophenyl)sulfonyl]-, ethyl ester [ACD/Index Name]
4-(2-Fluoro-benzenesulfonyl)-piperazine-1-carboxylic acid ethyl ester
4-[(2-Fluorophényl)sulfonyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[(2-fluorophenyl)sulfonyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl 4-[(2-fluorophenyl)sulfonyl]piperazine-1-carboxylate
Ethyl-4-[(2-fluorphenyl)sulfonyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
873671-02-4 [RN]
AC1MOBVR
AGN-PC-0KSCBD
AKOS000602832
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12914640 [DBID]
ZINC04511336 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 445.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.3±3.0 kJ/mol
    Flash Point: 223.0±31.5 °C
    Index of Refraction: 1.560
    Molar Refractivity: 75.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.97
    ACD/KOC (pH 5.5): 241.47
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 14.97
    ACD/KOC (pH 7.4): 241.47
    Polar Surface Area: 75 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 234.2±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
    Subcooled liquid VP: 5E-006 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):  383.4
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  860.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1335
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0464  (months      )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0935
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0793
 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):  0.000667 Pa (5E-006 mm Hg)
  Log Koa (Koawin est  ): 11.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0045 
       Octanol/air (Koa) model:  0.0561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4730 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3159
      Log Koc:  3.500 

 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 = 0.571 (BCF = 3.722)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+008  hours   (9.077E+006 days)
    Half-Life from Model Lake : 2.377E+009  hours   (9.903E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.95e-005       5.52         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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