ChemSpider 2D Image | N-2-Thiazolyl-2-pyridinamine | C8H7N3S

N-2-Thiazolyl-2-pyridinamine

  • Molecular FormulaC8H7N3S
  • Average mass177.226 Da
  • Monoisotopic mass177.036072 Da
  • ChemSpider ID830739

More details:






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

2-Pyridinamine, N-2-thiazolyl- [ACD/Index Name]
54670-80-3 [RN]
N-(1,3-Thiazol-2-yl)-2-pyridinamin [German] [ACD/IUPAC Name]
N-(1,3-Thiazol-2-yl)-2-pyridinamine [ACD/IUPAC Name]
N-(1,3-Thiazol-2-yl)-2-pyridinamine [French] [ACD/IUPAC Name]
N-2-Thiazolyl-2-pyridinamine
MFCD00477192
N-(1,3-thiazol-2-yl)pyridin-2-amine
N-(thiazol-2-yl)pyridin-2-amine
N-1,3-thiazol-2-ylpyridin-2-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 328.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.2±25.7 °C
Index of Refraction: 1.689
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.53
ACD/KOC (pH 5.5): 186.39
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.78
ACD/KOC (pH 7.4): 190.93
Polar Surface Area: 66 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 131.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000241  (Modified Grain method)
    Subcooled liquid VP: 0.00153 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):  420.4
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.902e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4584  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0430
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6268
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 12.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  1.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0371 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1023
      Log Koc:  3.010 

 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 = 1.221 (BCF = 16.64)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.97E+008  hours   (3.321E+007 days)
    Half-Life from Model Lake : 8.694E+009  hours   (3.623E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       8.12e-006       1.93         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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