ChemSpider 2D Image | (4-Amino-2-(methylamino)thiazol-5-yl)(p-tolyl)methanone | C12H13N3OS

(4-Amino-2-(methylamino)thiazol-5-yl)(p-tolyl)methanone

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID627545

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

(4-Amino-2-(methylamino)thiazol-5-yl)(p-tolyl)methanone
[4-Amino-2-(methylamino)-1,3-thiazol-5-yl](4-methylphenyl)methanon [German] [ACD/IUPAC Name]
[4-Amino-2-(methylamino)-1,3-thiazol-5-yl](4-methylphenyl)methanone [ACD/IUPAC Name]
[4-Amino-2-(méthylamino)-1,3-thiazol-5-yl](4-méthylphényl)méthanone [French] [ACD/IUPAC Name]
674805-68-6 [RN]
Methanone, [4-amino-2-(methylamino)-5-thiazolyl](4-methylphenyl)- [ACD/Index Name]
(4-Amino-2-methylamino-thiazol-5-yl)-p-tolyl-methanone
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(4-methylphenyl)methanone
4-amino-2-(methylamino)(1,3-thiazol-5-yl) 4-methylphenyl ketone
AC1LEW7X
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3384/0143596 [DBID]
AM-807/43276592 [DBID]
ZINC00118867 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 474.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 241.0±31.5 °C
    Index of Refraction: 1.681
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.57
    ACD/KOC (pH 5.5): 482.17
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.13
    ACD/KOC (pH 7.4): 489.06
    Polar Surface Area: 96 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 188.3±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) =  2.16
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.31E-007  (Modified Grain method)
        Subcooled liquid VP: 6.82E-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):  351.7
           log Kow used: 2.16 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10673 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.18E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.137E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.16  (KowWin est)
      Log Kaw used:  -13.767  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.927
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2238
       Biowin2 (Non-Linear Model)     :   0.0149
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2854  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1834  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1465
       Biowin6 (MITI Non-Linear Model):   0.0044
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9445
     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):  0.000909 Pa (6.82E-006 mm Hg)
      Log Koa (Koawin est  ): 15.927
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0033 
           Octanol/air (Koa) model:  2.07E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.106 
           Mackay model           :  0.209 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   7.4410 E-12 cm3/molecule-sec
          Half-Life =     1.437 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.249 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  614.6
          Log Koc:  2.789 
    
     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 = 0.121 (BCF = 1.323)
           log Kow used: 2.16 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.203E+012  hours   (9.178E+010 days)
        Half-Life from Model Lake : 2.403E+013  hours   (1.001E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.42  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.32  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       4.38e-009       34.5         1000       
       Water     20.3            900          1000       
       Soil      79.6            1.8e+003     1000       
       Sediment  0.0963          8.1e+003     0          
         Persistence Time: 1.5e+003 hr
    
    
    
    
                        

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