ChemSpider 2D Image | 2-Amino-4-methyl-N'-[(E)-2-pyridinylmethylene]-1,3-thiazole-5-carbohydrazide | C11H11N5OS

2-Amino-4-methyl-N'-[(E)-2-pyridinylmethylene]-1,3-thiazole-5-carbohydrazide

  • Molecular FormulaC11H11N5OS
  • Average mass261.303 Da
  • Monoisotopic mass261.068420 Da
  • ChemSpider ID7839217

  • Double-bond stereo - Double-bond stereo

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

2-Amino-4-methyl-N'-[(E)-2-pyridinylmethylen]-1,3-thiazol-5-carbohydrazid [German] [ACD/IUPAC Name]
2-Amino-4-methyl-N'-[(E)-2-pyridinylmethylene]-1,3-thiazole-5-carbohydrazide [ACD/IUPAC Name]
2-Amino-4-méthyl-N'-[(E)-2-pyridinylméthylène]-1,3-thiazole-5-carbohydrazide [French] [ACD/IUPAC Name]
2-Amino-4-methyl-N'-[(E)-pyridin-2-ylmethylene]-1,3-thiazole-5-carbohydrazide
5-Thiazolecarboxylic acid, 2-amino-4-methyl-, 2-[(1E)-2-pyridinylmethylene]hydrazide [ACD/Index Name]
(E)-2-amino-4-methyl-N'-(pyridin-2-ylmethylene)thiazole-5-carbohydrazide
2-amino-4-methyl-N'-[(E)-pyridin-2-ylmethylidene]-1,3-thiazole-5-carbohydrazide
2-amino-4-methyl-N-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazole-5-carboxamide
2-Amino-4-methyl-thiazole-5-carboxylic acid pyridin-2-ylmethylene-hydrazide
370852-76-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40714782 [DBID]
BAS 03078809 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 70.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.50
    ACD/KOC (pH 5.5): 46.29
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 47.43
    Polar Surface Area: 122 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 179.3±7.0 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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-007 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):  6.024e+004
       log Kow used: 0.97 (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
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.705E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -17.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2895
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1978  (months      )
   Biowin4 (Primary Survey Model) :   3.2751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1918
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4789
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 18.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  3.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8538 E-12 cm3/molecule-sec
      Half-Life =     1.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1793
      Log Koc:  3.254 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.439E+015  hours   (2.266E+014 days)
    Half-Life from Model Lake : 5.934E+016  hours   (2.472E+015 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       2.37e-011       26           1000       
   Water     43.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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