ChemSpider 2D Image | N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide | C16H17N3O2S

N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide

  • Molecular FormulaC16H17N3O2S
  • Average mass315.390 Da
  • Monoisotopic mass315.104156 Da
  • ChemSpider ID737814
  • Double-bond stereo - Double-bond stereo


More details:






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

5-Thiazolecarboxamide, N,N,4-trimethyl-2-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]amino]- [ACD/Index Name]
N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide
N,N,4-Trimethyl-2-{[(2E)-3-phenyl-2-propenoyl]amino}-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
N,N,4-Trimethyl-2-{[(2E)-3-phenyl-2-propenoyl]amino}-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
N,N,4-Triméthyl-2-{[(2E)-3-phényl-2-propenoyl]amino}-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
(2E)-N-[5-(N,N-dimethylcarbamoyl)-4-methyl(1,3-thiazol-2-yl)]-3-phenylprop-2-enamide
1164564-02-6 [RN]
4-Methyl-2-(3-phenyl-acryloylamino)-thiazole-5-carboxylic acid dimethylamide
JBQYUENBTAYOTN-MDZDMXLPSA-N
MFCD03394503
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925959 [DBID]
MLS000680704 [DBID]
SMR000272280 [DBID]
ZINC00375781 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.17
    ACD/KOC (pH 5.5): 254.32
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 8.74
    ACD/KOC (pH 7.4): 137.47
    Polar Surface Area: 91 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 245.6±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) =  2.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.4E-011  (Modified Grain method)
        Subcooled liquid VP: 9.28E-009 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):  155.4
           log Kow used: 2.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  467.83 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.59E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.976E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.12  (KowWin est)
      Log Kaw used:  -13.833  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.953
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2005
       Biowin2 (Non-Linear Model)     :   0.9981
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3409  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7399  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1229
       Biowin6 (MITI Non-Linear Model):   0.0218
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2366
     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):  1.24E-006 Pa (9.28E-009 mm Hg)
      Log Koa (Koawin est  ): 15.953
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.42 
           Octanol/air (Koa) model:  2.2E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  39.2244 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  41.8844 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    3.272 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    3.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1424
          Log Koc:  3.153 
    
     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 = 0.930 (BCF = 8.503)
           log Kow used: 2.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.896E+012  hours   (1.207E+011 days)
        Half-Life from Model Lake :  3.16E+013  hours   (1.316E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.37  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.27  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       4.64e-007       5.24         1000       
       Water     21              900          1000       
       Soil      78.9            1.8e+003     1000       
       Sediment  0.094           8.1e+003     0          
         Persistence Time: 1.48e+003 hr
    
    
    
    
                        

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