ChemSpider 2D Image | N,4-bis(3-pyridinyl)-2-thiazolamine | C13H10N4S

N,4-bis(3-pyridinyl)-2-thiazolamine

  • Molecular FormulaC13H10N4S
  • Average mass254.310 Da
  • Monoisotopic mass254.062622 Da
  • ChemSpider ID1656159

More details:

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

3-Pyridinamine, N-[4-(3-pyridinyl)-2-thiazolyl]- [ACD/Index Name]
N,4-bis(3-pyridinyl)-2-thiazolamine
N-[4-(3-Pyridinyl)-1,3-thiazol-2-yl]-3-pyridinamin [German] [ACD/IUPAC Name]
N-[4-(3-Pyridinyl)-1,3-thiazol-2-yl]-3-pyridinamine [ACD/IUPAC Name]
N-[4-(3-Pyridinyl)-1,3-thiazol-2-yl]-3-pyridinamine [French] [ACD/IUPAC Name]
N2,4-di(3-pyridyl)-1,3-thiazol-2-amine
2-(3-Pyridyl)amino-4-(3-pyridyl)thiazole
30162-42-6 [RN]
3-PYRIDINAMINE,N-[4-(3-PYRIDINYL)-2-THIAZOLYL]-
3-pyridyl(4-(3-pyridyl)(1,3-thiazol-2-yl))amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3432/0145622 [DBID]
BAS 08770325 [DBID]
MLS000064874 [DBID]
SDCCGMLS-0025721.P002 [DBID]
SMR000077836 [DBID]
ZINC02862406 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.2±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.8±29.6 °C
Index of Refraction: 1.694
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.24
ACD/KOC (pH 5.5): 298.88
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.14
ACD/KOC (pH 7.4): 339.72
Polar Surface Area: 79 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 189.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  188.9
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2231.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -14.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0836
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0739  (months      )
   Biowin4 (Primary Survey Model) :   3.3350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1952
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9815
 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):  0.000547 Pa (4.1E-006 mm Hg)
  Log Koa (Koawin est  ): 16.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  1.64E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4373 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.865E+004
      Log Koc:  4.587 

 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 = 1.170 (BCF = 14.78)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.498E+012  hours   (3.958E+011 days)
    Half-Life from Model Lake : 1.036E+014  hours   (4.317E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       7.3e-010        7.91         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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