ChemSpider 2D Image | 2-Phenylamino-4-methyl-5-acetylthiazole | C12H12N2OS

2-Phenylamino-4-methyl-5-acetylthiazole

  • Molecular FormulaC12H12N2OS
  • Average mass232.301 Da
  • Monoisotopic mass232.067032 Da
  • ChemSpider ID642992

More details:






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

1-(2-Anilino-4-methyl-1,3-thiazol-5-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Anilino-4-methyl-1,3-thiazol-5-yl)ethanone [ACD/IUPAC Name]
1-(2-Anilino-4-méthyl-1,3-thiazol-5-yl)éthanone [French] [ACD/IUPAC Name]
1-[4-methyl-2-(phenylamino)-1,3-thiazol-5-yl]ethan-1-one
2-PHENYLAMINO-4-METHYL-5-ACETYL THIAZOLE
2-Phenylamino-4-methyl-5-acetylthiazole
31609-42-4 [RN]
Ethanone, 1-[4-methyl-2-(phenylamino)-5-thiazolyl]- [ACD/Index Name]
MFCD00129318 [MDL number]
1-(2-anilino-4-methyl-1,3-thiazol-5-yl)-1-ethanone
More...

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

CCRIS 4693 [DBID]
EU-0011442 [DBID]
ZINC00153609 [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: 384.1±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 186.1±25.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 60.71
    ACD/KOC (pH 5.5): 657.07
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.94
    ACD/KOC (pH 7.4): 659.56
    Polar Surface Area: 70 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 186.0±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) =  3.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  360.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  134.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.75E-006  (Modified Grain method)
        Subcooled liquid VP: 7.24E-005 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):  47.75
           log Kow used: 3.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1216.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.50E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.681E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.27  (KowWin est)
      Log Kaw used:  -10.212  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.482
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5928
       Biowin2 (Non-Linear Model)     :   0.4320
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4755  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3183  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0641
       Biowin6 (MITI Non-Linear Model):   0.0254
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5439
     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):  0.00965 Pa (7.24E-005 mm Hg)
      Log Koa (Koawin est  ): 13.482
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000311 
           Octanol/air (Koa) model:  7.45 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0111 
           Mackay model           :  0.0243 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 148.1928 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.866 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  472.3
          Log Koc:  2.674 
    
     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 = 0.977 (BCF = 9.49)
           log Kow used: 3.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.949E+008  hours   (2.479E+007 days)
        Half-Life from Model Lake :  6.49E+009  hours   (2.704E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.76  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.62  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       1.14e-005       1.73         1000       
       Water     12              900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.508           8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement