ChemSpider 2D Image | [4-(Ethylsulfonyl)-1-piperazinyl](4-fluorophenyl)methanone | C13H17FN2O3S

[4-(Ethylsulfonyl)-1-piperazinyl](4-fluorophenyl)methanone

  • Molecular FormulaC13H17FN2O3S
  • Average mass300.349 Da
  • Monoisotopic mass300.094391 Da
  • ChemSpider ID628108

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

(4-Ethanesulfonyl-piperazin-1-yl)-(4-fluoro-phenyl)-methanone
[4-(Ethylsulfonyl)-1-piperazinyl](4-fluorophenyl)methanone [ACD/IUPAC Name]
[4-(Éthylsulfonyl)-1-pipérazinyl](4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
[4-(Ethylsulfonyl)-1-piperazinyl](4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(ethylsulfonyl)-1-piperazinyl](4-fluorophenyl)- [ACD/Index Name]
(4-ethylsulfonylpiperazin-1-yl)-(4-fluorophenyl)methanone
[4-(ethylsulfonyl)piperazin-1-yl](4-fluorophenyl)methanone
1-(ETHANESULFONYL)-4-(4-FLUOROBENZOYL)PIPERAZINE
1-(ethylsulfonyl)-4-(4-fluorobenzoyl)piperazine
4-(ethylsulfonyl)piperazinyl 4-fluorophenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152917 [DBID]
ZINC00120069 [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: 469.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.6±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 73.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 0.91
    ACD/BCF (pH 5.5): 2.88
    ACD/KOC (pH 5.5): 74.18
    ACD/LogD (pH 7.4): 0.91
    ACD/BCF (pH 7.4): 2.88
    ACD/KOC (pH 7.4): 74.18
    Polar Surface Area: 66 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 220.6±5.0 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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  3987
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0047
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0743  (months      )
   Biowin4 (Primary Survey Model) :   3.6333  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1242
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6471
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 10.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4673 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1107
      Log Koc:  3.044 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.572E+008  hours   (3.155E+007 days)
    Half-Life from Model Lake : 8.261E+009  hours   (3.442E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.25e-005       4.63         1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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