ChemSpider 2D Image | 1-[4-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-[4-(methylsulfonyl)phenyl]ethanone | C20H19F2N3O3S2

1-[4-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-[4-(methylsulfonyl)phenyl]ethanone

  • Molecular FormulaC20H19F2N3O3S2
  • Average mass451.510 Da
  • Monoisotopic mass451.083588 Da
  • ChemSpider ID18457291

More details:

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

1-[4-(4,6-Difluor-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-[4-(methylsulfonyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-piperazinyl]-2-[4-(methylsulfonyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(4,6-Difluoro-1,3-benzothiazol-2-yl)-1-pipérazinyl]-2-[4-(méthylsulfonyl)phényl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-(4,6-difluoro-2-benzothiazolyl)-1-piperazinyl]-2-[4-(methylsulfonyl)phenyl]- [ACD/Index Name]
1-(4-(4,6-difluorobenzo[d]thiazol-2-yl)piperazin-1-yl)-2-(4-(methylsulfonyl)phenyl)ethanone
1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
941971-83-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.5±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.42
ACD/KOC (pH 5.5): 427.79
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.78
ACD/KOC (pH 7.4): 432.30
Polar Surface Area: 107 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 311.7±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  5.515
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  780.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.440E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -17.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0278
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0037  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4816
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0606
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 20.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  6.4E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4282 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.457E+005
      Log Koc:  5.873 

 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 = 1.484 (BCF = 30.47)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.917E+016  hours   (7.987E+014 days)
    Half-Life from Model Lake : 2.091E+017  hours   (8.713E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.45e-009       3.15         1000       
   Water     8.07            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.98e+003 hr

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