ChemSpider 2D Image | N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamide | C19H17F2N3O3S2

N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamide

  • Molecular FormulaC19H17F2N3O3S2
  • Average mass437.483 Da
  • Monoisotopic mass437.067932 Da
  • ChemSpider ID3211474

More details:

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

Benzamide, N-(4,6-difluoro-2-benzothiazolyl)-4-(1-piperidinylsulfonyl)- [ACD/Index Name]
N-(4,6-Difluor-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamid [German] [ACD/IUPAC Name]
N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-4-(1-piperidinylsulfonyl)benzamide [ACD/IUPAC Name]
N-(4,6-Difluoro-1,3-benzothiazol-2-yl)-4-(1-pipéridinylsulfonyl)benzamide [French] [ACD/IUPAC Name]
312592-95-3 [RN]
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(piperidine-1-sulfonyl)benzamide
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
N-(4,6-difluorobenzo[d]thiazol-2-yl)-4-(piperidin-1-ylsulfonyl)benzamide

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

ZINC01508669 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 107.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 545.45
    ACD/KOC (pH 5.5): 3162.17
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 397.77
    ACD/KOC (pH 7.4): 2305.98
    Polar Surface Area: 116 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 288.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-014  (Modified Grain method)
    Subcooled liquid VP: 2.57E-011 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):  0.2875
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -14.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8706
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3643  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2800
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9044
 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):  3.43E-009 Pa (2.57E-011 mm Hg)
  Log Koa (Koawin est  ): 19.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  875 
       Octanol/air (Koa) model:  3.67E+006 
   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 =  31.3890 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.089 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    :  4.312E+005
      Log Koc:  5.635 

 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 = 2.720 (BCF = 525.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.721E+013  hours   (1.134E+012 days)
    Half-Life from Model Lake : 2.969E+014  hours   (1.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       4.64e-006       8.18         1000       
   Water     3.64            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  4.78            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

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