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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