Found 138 results

Search term: MF = 'C_{16}H_{10}N_{2}O_{3}S'
ChemSpider 2D Image | 4-(4-Benzoylpyridinium-1-yl)-5-formyl-2-oxo-1,3-thiazol-3-ide | C16H10N2O3S

4-(4-Benzoylpyridinium-1-yl)-5-formyl-2-oxo-1,3-thiazol-3-ide

  • Molecular FormulaC16H10N2O3S
  • Average mass310.327 Da
  • Monoisotopic mass310.041199 Da
  • ChemSpider ID670041

More details:

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

[4-(4-Benzoyl-1-pyridiniumyl)-2-oxo-1,3-thiazol-5(2H)-yliden]methanolat [German] [ACD/IUPAC Name]
[4-(4-Benzoyl-1-pyridiniumyl)-2-oxo-1,3-thiazol-5(2H)-ylidene]methanolate [ACD/IUPAC Name]
[4-(4-Benzoyl-1-pyridiniumyl)-2-oxo-1,3-thiazol-5(2H)-ylidène]méthanolate [French] [ACD/IUPAC Name]
4-(4-Benzoylpyridinium-1-yl)-5-formyl-2-oxo-1,3-thiazol-3-ide
Pyridinium, 4-benzoyl-1-(5-formyl-2,3-dihydro-2-oxo-4-thiazolyl)-, inner salt
Pyridinium, 4-benzoyl-1-[2,5-dihydro-5-(hydroxymethylene)-2-oxo-4-thiazolyl]-, inner salt [ACD/Index Name]
(4-(4-benzoylpyridin-1-ium-1-yl)-2-oxothiazol-5(2H)-ylidene)methanolate
[4-(4-benzoylpyridin-1-ium-1-yl)-2-oxo-1,3-thiazol-5-ylidene]methanolate
127868-44-4 [RN]
5-formyl-2-oxo-4-[4-(phenylcarbonyl)pyridinium-1-yl]-1,3-thiazol-3-ide

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

ZINC00242400 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 99 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-013  (Modified Grain method)
    Subcooled liquid VP: 4.22E-011 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):  363.9
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2747.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8930
   Biowin2 (Non-Linear Model)     :   0.7411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1373
 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):  5.63E-009 Pa (4.22E-011 mm Hg)
  Log Koa (Koawin est  ): 12.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  533 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.1547 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.440 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3454
      Log Koc:  3.538 

 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 = -0.222 (BCF = 0.5997)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+009  hours   (2.777E+008 days)
    Half-Life from Model Lake : 7.271E+010  hours   (3.03E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0377          2.83         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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