ChemSpider 2D Image | N-[3-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2,4-difluorobenzamide | C18H13F2N3OS

N-[3-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2,4-difluorobenzamide

  • Molecular FormulaC18H13F2N3OS
  • Average mass357.377 Da
  • Monoisotopic mass357.074738 Da
  • ChemSpider ID5491650

More details:

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

Benzamide, N-[3-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl]-2,4-difluoro- [ACD/Index Name]
N-[3-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2,4-difluorbenzamid [German] [ACD/IUPAC Name]
N-[3-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-2,4-difluorobenzamide [ACD/IUPAC Name]
N-[3-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phényl]-2,4-difluorobenzamide [French] [ACD/IUPAC Name]
2,4-difluoro-N-(3-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)benzamide
893972-47-9 [RN]
N-(3-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl)-2,4-difluorobenzamide

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

ZINC04249036 [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: 1.687
Molar Refractivity: 93.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 61.16
ACD/KOC (pH 5.5): 639.39
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.72
ACD/KOC (pH 7.4): 718.47
Polar Surface Area: 72 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 246.1±7.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-012  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.7907
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0845
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7353
 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):  6.37E-008 Pa (4.78E-010 mm Hg)
  Log Koa (Koawin est  ): 16.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.1 
       Octanol/air (Koa) model:  7.96E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2394 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 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    :  1.299E+004
      Log Koc:  4.114 

 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 = 2.771 (BCF = 589.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.536E+010  hours   (1.89E+009 days)
    Half-Life from Model Lake : 4.949E+011  hours   (2.062E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000118        3.71         1000       
   Water     3.57            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.57            3.89e+004    0          
     Persistence Time: 8.57e+003 hr

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