ChemSpider 2D Image | 4-(6-Methyl-1H-indol-3-yl)thiazol-2-amine | C12H11N3S

4-(6-Methyl-1H-indol-3-yl)thiazol-2-amine

  • Molecular FormulaC12H11N3S
  • Average mass229.301 Da
  • Monoisotopic mass229.067368 Da
  • ChemSpider ID796718

More details:

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

2-Thiazolamine, 4-(6-methyl-1H-indol-3-yl)- [ACD/Index Name]
370077-70-6 [RN]
4-(6-Methyl-1H-indol-3-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(6-Methyl-1H-indol-3-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(6-Méthyl-1H-indol-3-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(6-Methyl-1H-indol-3-yl)thiazol-2-amine
4-(6-Methyl-1H-indol-3-yl)-thiazol-2-ylamine
4-(6-methylindol-3-yl)-1,3-thiazole-2-ylamine
MFCD01021197 [MDL number]

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

BAS 00519389 [DBID]
ZINC00495620 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 503.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±26.8 °C
    Index of Refraction: 1.751
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 49.89
    ACD/KOC (pH 5.5): 541.36
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.23
    ACD/KOC (pH 7.4): 653.56
    Polar Surface Area: 83 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 68.7±3.0 dyne/cm
    Molar Volume: 168.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  57.61
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  263.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4598
   Biowin2 (Non-Linear Model)     :   0.1732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2907
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 15.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.1206 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9130
      Log Koc:  3.960 

 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 = 1.763 (BCF = 57.98)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.681E+010  hours   (1.95E+009 days)
    Half-Life from Model Lake : 5.106E+011  hours   (2.128E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       2.61e-007       1.26         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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