ChemSpider 2D Image | 5-phenyl-4-p-tolyl-thiazol-2-ylamine | C16H14N2S

5-phenyl-4-p-tolyl-thiazol-2-ylamine

  • Molecular FormulaC16H14N2S
  • Average mass266.361 Da
  • Monoisotopic mass266.087769 Da
  • ChemSpider ID1548610

More details:






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

2-Thiazolamine, 4-(4-methylphenyl)-5-phenyl- [ACD/Index Name]
4-(4-Methylphenyl)-5-phenyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(4-Methylphenyl)-5-phenyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(4-Méthylphényl)-5-phényl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-phenyl-4-p-tolyl-thiazol-2-ylamine
75745-30-1 [RN]
5-phenyl-4-(p-tolyl)thiazol-2-amine
5-phenyl-4-p-tolylthiazol-2-ylamine
AC1M0PVV
ANFBEWMAKVJSIH-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00242940 [DBID]
ZINC02471419 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 429.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.4±20.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 602.27
    ACD/KOC (pH 5.5): 3352.55
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 631.88
    ACD/KOC (pH 7.4): 3517.37
    Polar Surface Area: 67 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 221.3±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) =  4.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  448.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  188.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
        Subcooled liquid VP: 5.42E-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):  1.249
           log Kow used: 4.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1497 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.81E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.974E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.90  (KowWin est)
      Log Kaw used:  -9.443  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.343
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5697
       Biowin2 (Non-Linear Model)     :   0.4245
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2914  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1226
       Biowin6 (MITI Non-Linear Model):   0.0067
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4542
     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):  7.23E-005 Pa (5.42E-007 mm Hg)
      Log Koa (Koawin est  ): 14.343
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0415 
           Octanol/air (Koa) model:  54.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.6 
           Mackay model           :  0.769 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.0758 E-12 cm3/molecule-sec
          Half-Life =     1.179 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.142 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.684 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.728E+004
          Log Koc:  4.758 
    
     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 = 3.074 (BCF = 1186)
           log Kow used: 4.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.085E+008  hours   (4.519E+006 days)
        Half-Life from Model Lake : 1.183E+009  hours   (4.93E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              74.28  percent
        Total biodegradation:        0.65  percent
        Total sludge adsorption:    73.63  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       0.000169        28.3         1000       
       Water     8.6             900          1000       
       Soil      75.6            1.8e+003     1000       
       Sediment  15.8            8.1e+003     0          
         Persistence Time: 2.17e+003 hr
    
    
    
    
                        

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