ChemSpider 2D Image | CBFβ Inhibitor | C12H14N2OS

CBFβ Inhibitor

  • Molecular FormulaC12H14N2OS
  • Average mass234.317 Da
  • Monoisotopic mass234.082687 Da
  • ChemSpider ID723591

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

2-Thiazolamine, 5-ethyl-4-(4-methoxyphenyl)- [ACD/Index Name]
493028-20-9 [RN]
5-Ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-Ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-Éthyl-4-(4-méthoxyphényl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-Ethyl-4-(4-methoxyphenyl)thiazol-2-yl-amine
CBFβ Inhibitor
?CBF? Inhibitor?
[493028-20-9] [RN]
5-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02556625 [DBID]
MFCD02232182 [DBID]
ZINC00350026 [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: 421.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 208.7±27.3 °C
    Index of Refraction: 1.606
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 51.52
    ACD/KOC (pH 5.5): 541.27
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.39
    ACD/KOC (pH 7.4): 708.01
    Polar Surface Area: 76 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 196.5±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) =  3.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  385.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  148.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
        Subcooled liquid VP: 1.88E-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):  19.6
           log Kow used: 3.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  132.22 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.01E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.636E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.71  (KowWin est)
      Log Kaw used:  -9.434  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.144
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5888
       Biowin2 (Non-Linear Model)     :   0.6456
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4134  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4099  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0306
       Biowin6 (MITI Non-Linear Model):   0.0230
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0736
     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):  0.00251 Pa (1.88E-005 mm Hg)
      Log Koa (Koawin est  ): 13.144
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0012 
           Octanol/air (Koa) model:  3.42 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0414 
           Mackay model           :  0.0874 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  18.6933 E-12 cm3/molecule-sec
          Half-Life =     0.572 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.866 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0644 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2086
          Log Koc:  3.319 
    
     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 = 2.156 (BCF = 143.3)
           log Kow used: 3.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.947E+007  hours   (4.145E+006 days)
        Half-Life from Model Lake : 1.085E+009  hours   (4.521E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              18.76  percent
        Total biodegradation:        0.23  percent
        Total sludge adsorption:    18.53  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       6.95e-005       13.7         1000       
       Water     11.3            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  1.35            8.1e+003     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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