ChemSpider 2D Image | 2-Phenyl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate | C13H9NOS

2-Phenyl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate

  • Molecular FormulaC13H9NOS
  • Average mass227.282 Da
  • Monoisotopic mass227.040482 Da
  • ChemSpider ID2299655

More details:

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

2-Phenyl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olat [German] [ACD/IUPAC Name]
2-Phenyl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate [ACD/IUPAC Name]
2-Phényl[1,3]thiazolo[3,2-a]pyridin-4-ium-3-olate [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]pyridinium, 3-hydroxy-2-phenyl-, inner salt [ACD/Index Name]
32044-03-4 [RN]
anhydro-2-phenyl-3-hydroxythiazolo(3,2-a)pyridinium
Anhydro-2-phenyl-3-hydroxythiazolo(3,2-a)pyridinium hydroxide
Aphtph
Thiazolo(3,2-a)pyridinium, 3-hydroxy-2-phenyl-, hydroxide, inner salt (8CI)(9CI)
Thiazolo[3,2-a]pyridinium, 3-hydroxy-2-phenyl-, hydroxide, inner salt

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

NSC 303716 [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: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#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: 55 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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-007  (Modified Grain method)
    Subcooled liquid VP: 2.6E-006 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):  2.845
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.9223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2761
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 15.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  1.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2776 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.351E+004
      Log Koc:  4.803 

 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 = 2.941 (BCF = 873.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.808E+009  hours   (2.003E+008 days)
    Half-Life from Model Lake : 5.245E+010  hours   (2.185E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       4.06e-006       8.48         1000       
   Water     14              360          1000       
   Soil      77.1            720          1000       
   Sediment  8.9             3.24e+003    0          
     Persistence Time: 853 hr

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