ChemSpider 2D Image | 2-Aminothiazolo[5,4-b]pyridine | C6H5N3S

2-Aminothiazolo[5,4-b]pyridine

  • Molecular FormulaC6H5N3S
  • Average mass151.189 Da
  • Monoisotopic mass151.020416 Da
  • ChemSpider ID514678

More details:

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

[1,3]Thiazolo[5,4-b]pyridin-2-amin [German] [ACD/IUPAC Name]
[1,3]Thiazolo[5,4-b]pyridin-2-amine [ACD/IUPAC Name]
[1,3]Thiazolo[5,4-b]pyridin-2-amine [French] [ACD/IUPAC Name]
2-Aminothiazolo[5,4-b]pyridine
31784-70-0 [RN]
MFCD00219102 [MDL number]
Thiazolo[5,4-b]pyridin-2-amine [ACD/Index Name]
[31784-70-0] [RN]
2-Aminothiazolo(5,4-b)pyridine
2-thiazolo[5,4-b]pyridinamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 328.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.7±25.7 °C
Index of Refraction: 1.785
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.94
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.98
Polar Surface Area: 80 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 101.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000143  (Modified Grain method)
    Subcooled liquid VP: 0.000934 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):  1.101e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -11.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4418
   Biowin2 (Non-Linear Model)     :   0.2602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1293
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.125 Pa (0.000934 mm Hg)
  Log Koa (Koawin est  ): 12.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  0.331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000869 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.161E+009  hours   (1.734E+008 days)
    Half-Life from Model Lake :  4.54E+010  hours   (1.892E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.25e-006       1.28         1000       
   Water     40.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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