ChemSpider 2D Image | 2,6-dimethylimidazo[2,1-b]thiazole-5-carboxaldehyde | C8H8N2OS

2,6-dimethylimidazo[2,1-b]thiazole-5-carboxaldehyde

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID7404985

More details:






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

2,6-Dimethylimidazo[2,1-b][1,3]thiazol-5-carbaldehyd [German] [ACD/IUPAC Name]
2,6-Dimethylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde [ACD/IUPAC Name]
2,6-Diméthylimidazo[2,1-b][1,3]thiazole-5-carbaldéhyde [French] [ACD/IUPAC Name]
2,6-dimethylimidazo[2,1-b]thiazole-5-carboxaldehyde
Imidazo[2,1-b]thiazole-5-carboxaldehyde, 2,6-dimethyl- [ACD/Index Name]
MFCD07850250 [MDL number]
102410-25-3 [RN]
2,6-Dimethylimidazo[2,1-b]thiazole-5-carbaldehyde

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

ZINC07986291 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 49.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 13.05
ACD/KOC (pH 5.5): 192.31
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.43
ACD/KOC (pH 7.4): 301.08
Polar Surface Area: 63 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 129.8±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-006  (Modified Grain method)
    Subcooled liquid VP: 8.93E-005 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):  497.1
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1876.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -8.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0557
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6785
   Biowin6 (MITI Non-Linear Model):   0.6902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1197
 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):  0.0119 Pa (8.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000252 
       Octanol/air (Koa) model:  0.0395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00902 
       Mackay model           :  0.0198 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3054 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.6
      Log Koc:  1.500 

 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 = 1.142 (BCF = 13.88)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.107E+007  hours   (8.78E+005 days)
    Half-Life from Model Lake : 2.299E+008  hours   (9.578E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00032         9.76         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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