ChemSpider 2D Image | 2-(3-Pyridinyl)-1,3-thiazole-4-carbaldehyde | C9H6N2OS

2-(3-Pyridinyl)-1,3-thiazole-4-carbaldehyde

  • Molecular FormulaC9H6N2OS
  • Average mass190.222 Da
  • Monoisotopic mass190.020081 Da
  • ChemSpider ID13950229

More details:

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

2-(3-Pyridinyl)-1,3-thiazol-4-carbaldehyd [German] [ACD/IUPAC Name]
2-(3-Pyridinyl)-1,3-thiazole-4-carbaldehyde [ACD/IUPAC Name]
2-(3-Pyridinyl)-1,3-thiazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
4-Thiazolecarboxaldehyde, 2-(3-pyridinyl)- [ACD/Index Name]
184679-13-8 [RN]
MFCD11587909

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

Density: 1.3±0.1 g/cm3
Boiling Point: 387.9±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.4±29.6 °C
Index of Refraction: 1.654
Molar Refractivity: 52.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.69
ACD/KOC (pH 5.5): 88.52
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 88.66
Polar Surface Area: 71 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 142.3±3.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  3913
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1515e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -10.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5652
   Biowin6 (MITI Non-Linear Model):   0.4797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1226
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 11.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0281 E-12 cm3/molecule-sec
      Half-Life =     0.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  669.1
      Log Koc:  2.826 

 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 = 0.290 (BCF = 1.95)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.411E+008  hours   (3.505E+007 days)
    Half-Life from Model Lake : 9.176E+009  hours   (3.823E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.17e-005       14.2         1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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