ChemSpider 2D Image | 2-(4-Methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole | C16H12N2OS

2-(4-Methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole

  • Molecular FormulaC16H12N2OS
  • Average mass280.344 Da
  • Monoisotopic mass280.067047 Da
  • ChemSpider ID581065

More details:

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

2-(4-Methoxyphenyl)imidazo[2,1-b][1,3]benzothiazol [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole [ACD/IUPAC Name]
2-(4-Méthoxyphényl)imidazo[2,1-b][1,3]benzothiazole [French] [ACD/IUPAC Name]
Imidazo[2,1-b]benzothiazole, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-Methoxy-phenyl)-benzo[d]imidazo[2,1-b]thiazole
26921-83-5 [RN]
IMIDAZO[2,1-B]BENZO[D]THIAZOLE,2-(4-METHOXYPHENYL)-

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

ZINC00021895 [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: 440.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.4±28.7 °C
Index of Refraction: 1.703
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 134.06
ACD/KOC (pH 5.5): 713.66
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.54
ACD/KOC (pH 7.4): 3723.85
Polar Surface Area: 55 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 211.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  0.32
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7460
   Biowin2 (Non-Linear Model)     :   0.7818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1477
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0757
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  58.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.5824 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.784E+004
      Log Koc:  4.252 

 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 = 2.535 (BCF = 342.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.978E+008  hours   (2.491E+007 days)
    Half-Life from Model Lake : 6.521E+009  hours   (2.717E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000108        4.04         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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