ChemSpider 2D Image | 4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl benzoate | C18H14N2O2S

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

  • Molecular FormulaC18H14N2O2S
  • Average mass322.381 Da
  • Monoisotopic mass322.077606 Da
  • ChemSpider ID607129

More details:

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

4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl benzoate [ACD/IUPAC Name]
4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phényle [French] [ACD/IUPAC Name]
Phenol, 4-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)-, benzoate (ester) [ACD/Index Name]
[4-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl] benzoate
4-(2,3-dihydroimidazo[2,1-b]thiazol-6-yl)phenyl benzoate
4-(2H,3H-imidazo[2,1-b]1,3-thiazolidin-6-yl)phenyl benzoate
488095-46-1 [RN]
Benzoic acid 4-(2,3-dihydro-imidazo[2,1-b]thiazol-6-yl)-phenyl ester

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

MLS000088721 [DBID]
SMR000072739 [DBID]
ZINC00072507 [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: 556.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.2±30.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 532.49
    ACD/KOC (pH 5.5): 3012.08
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 596.65
    ACD/KOC (pH 7.4): 3375.00
    Polar Surface Area: 69 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 242.1±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  1.431
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.166E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0318
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1455 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.26E+004
      Log Koc:  4.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.965E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.234  days   
  Kb Half-Life at pH 7:     202.340  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.728 (BCF = 534.3)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.592E+006  hours   (2.33E+005 days)
    Half-Life from Model Lake :   6.1E+007  hours   (2.542E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0504          5.22         1000       
   Water     11.5            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  7.69            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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