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Search term: MF = 'C_{12}H_{14}F_{2}N_{2}O_{3}S'
ChemSpider 2D Image | (2,6-Difluorophenyl)[4-(methylsulfonyl)-1-piperazinyl]methanone | C12H14F2N2O3S

(2,6-Difluorophenyl)[4-(methylsulfonyl)-1-piperazinyl]methanone

  • Molecular FormulaC12H14F2N2O3S
  • Average mass304.313 Da
  • Monoisotopic mass304.069305 Da
  • ChemSpider ID1045678

More details:

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

(2,6-Difluorophenyl)[4-(methylsulfonyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2,6-Difluorophényl)[4-(méthylsulfonyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(2,6-Difluorphenyl)[4-(methylsulfonyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (2,6-difluorophenyl)[4-(methylsulfonyl)-1-piperazinyl]- [ACD/Index Name]
(2,6-Difluoro-phenyl)-(4-methanesulfonyl-piperazin-1-yl)-methanone
(2,6-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
(2,6-difluorophenyl)[4-(methylsulfonyl)piperazin-1-yl]methanone
1-(2,6-difluorobenzoyl)-4-(methylsulfonyl)piperazine
2,6-difluorophenyl 4-(methylsulfonyl)piperazinyl ketone
717857-75-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000065666 [DBID]
SMR000080316 [DBID]
ZINC01053600 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 462.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.2±31.5 °C
    Index of Refraction: 1.579
    Molar Refractivity: 69.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.87
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.83
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.83
    Polar Surface Area: 66 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 208.9±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  327.9
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8072
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6586  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5777
 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):  0.000643 Pa (4.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00467 
       Octanol/air (Koa) model:  0.00971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.144 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.437 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6381 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  940.8
      Log Koc:  2.973 

 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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.655E+008  hours   (3.606E+007 days)
    Half-Life from Model Lake : 9.442E+009  hours   (3.934E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.27e-005       5.17         1000       
   Water     52.5            4.32e+003    1000       
   Soil      47.4            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.55e+003 hr

    Click to predict properties on the Chemicalize site


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