ChemSpider 2D Image | 6-(3,4-Dimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde | C14H12N2O3S

6-(3,4-Dimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde

  • Molecular FormulaC14H12N2O3S
  • Average mass288.322 Da
  • Monoisotopic mass288.056854 Da
  • ChemSpider ID2039204

More details:

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

562792-76-1 [RN]
6-(3,4-Dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-carbaldehyd [German] [ACD/IUPAC Name]
6-(3,4-Dimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-5-carbaldehyde [ACD/IUPAC Name]
6-(3,4-Diméthoxyphényl)imidazo[2,1-b][1,3]thiazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
Imidazo[2,1-b]thiazole-5-carboxaldehyde, 6-(3,4-dimethoxyphenyl)- [ACD/Index Name]
6-(3,4-Dimethoxy-phenyl)-imidazo[2,1-b]thiazole-5-
6-(3,4-Dimethoxyphenyl)imidazo[2,1-b]thiazole-5-carbaldehyde
6-(3,4-Dimethoxy-phenyl)-imidazo[2,1-b]thiazole-5-carbaldehyde
carbaldehyde
MFCD04117008

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

ZINC03674236 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 77.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.00
ACD/KOC (pH 5.5): 433.18
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.33
ACD/KOC (pH 7.4): 437.38
Polar Surface Area: 81 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 211.0±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  69.99
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.396E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -12.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1587
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6981
   Biowin6 (MITI Non-Linear Model):   0.5574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6784
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  374 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0390 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.4
      Log Koc:  2.372 

 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 = 1.384 (BCF = 24.24)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+011  hours   (5.033E+009 days)
    Half-Life from Model Lake : 1.318E+012  hours   (5.491E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       9.32e-007       4.75         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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