ChemSpider 2D Image | MFCD00784309 | C17H19FN2O2S

MFCD00784309

  • Molecular FormulaC17H19FN2O2S
  • Average mass334.408 Da
  • Monoisotopic mass334.115112 Da
  • ChemSpider ID70026

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

1-(4-FLUOROPHENYL)-4-((4-METHYLPHENYL)SULFONYL)PIPERAZINE
1-(4-Fluoro-phenyl)-4-(toluene-4-sulfonyl)-piperazine
1-(4-Fluorophenyl)-4-[(4-methylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-[(4-méthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-4-[(4-methylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
223-656-1 [EINECS]
4004-97-1 [RN]
MFCD00784309
Piperazine, 1-(4-fluorophenyl)-4-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
1-(4-FLUOROPHENYL)-4-(4-METHYLBENZENESULFONYL)PIPERAZINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03558891 [DBID]
ZINC00102360 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 495.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 173.91
    ACD/KOC (pH 5.5): 1276.59
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 237.77
    ACD/KOC (pH 7.4): 1745.32
    Polar Surface Area: 49 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 260.5±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  7.702
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.227E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3722
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1641
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8540
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.4279 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.903E+004
      Log Koc:  4.280 

 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 = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.015E+005  hours   (2.506E+004 days)
    Half-Life from Model Lake : 6.562E+006  hours   (2.734E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00633         2.75         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.599           3.89e+004    0          
     Persistence Time: 6.48e+003 hr

    Click to predict properties on the Chemicalize site


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