ChemSpider 2D Image | 1-(2-Anilino-1,3-thiazol-5-yl)-2,2-dimethyl-1-propanone | C14H16N2OS

1-(2-Anilino-1,3-thiazol-5-yl)-2,2-dimethyl-1-propanone

  • Molecular FormulaC14H16N2OS
  • Average mass260.355 Da
  • Monoisotopic mass260.098328 Da
  • ChemSpider ID1223694

More details:






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

1-(2-Anilino-1,3-thiazol-5-yl)-2,2-dimethyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-Anilino-1,3-thiazol-5-yl)-2,2-dimethyl-1-propanone [ACD/IUPAC Name]
1-(2-Anilino-1,3-thiazol-5-yl)-2,2-diméthyl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 2,2-dimethyl-1-[2-(phenylamino)-5-thiazolyl]- [ACD/Index Name]
2,2-Dimethyl-1-(2-phenylamino-thiazol-5-yl)-propan-1-one
1-(2-anilinothiazol-5-yl)-2,2-dimethyl-propan-1-one
2,2-dimethyl-1-[2-(phenylamino)-1,3-thiazol-5-yl]propan-1-one
339008-05-8 [RN]
MFCD00139538 [MDL number]
No [Formula]

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

Bionet2_001554 [DBID]
MLS000539507 [DBID]
SMR000125165 [DBID]
ZINC01395921 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 191.9±25.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.53
    ACD/KOC (pH 5.5): 1462.70
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.82
    ACD/KOC (pH 7.4): 1464.92
    Polar Surface Area: 70 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 219.3±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) =  4.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  372.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  142.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.48E-006  (Modified Grain method)
        Subcooled liquid VP: 3.82E-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):  6.735
           log Kow used: 4.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  275.41 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.18E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.261E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.08  (KowWin est)
      Log Kaw used:  -9.886  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.966
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3408
       Biowin2 (Non-Linear Model)     :   0.0487
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2763  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0158
       Biowin6 (MITI Non-Linear Model):   0.0147
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7610
     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):  0.00509 Pa (3.82E-005 mm Hg)
      Log Koa (Koawin est  ): 13.966
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000589 
           Octanol/air (Koa) model:  22.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0208 
           Mackay model           :  0.045 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 149.1128 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.861 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0329 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1259
          Log Koc:  3.100 
    
     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 = 1.605 (BCF = 40.25)
           log Kow used: 4.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.971E+008  hours   (1.238E+007 days)
        Half-Life from Model Lake : 3.241E+009  hours   (1.35E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.85  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.50  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       2.34e-005       1.72         1000       
       Water     10.8            900          1000       
       Soil      86.1            1.8e+003     1000       
       Sediment  3.08            8.1e+003     0          
         Persistence Time: 1.9e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement