ChemSpider 2D Image | (2E)-N-{4-[(2,6-Dimethyl-4-pyrimidinyl)sulfamoyl]phenyl}-3-(2-thienyl)acrylamide | C19H18N4O3S2

(2E)-N-{4-[(2,6-Dimethyl-4-pyrimidinyl)sulfamoyl]phenyl}-3-(2-thienyl)acrylamide

  • Molecular FormulaC19H18N4O3S2
  • Average mass414.501 Da
  • Monoisotopic mass414.082031 Da
  • ChemSpider ID873443
  • Double-bond stereo - Double-bond stereo


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

(2E)-N-{4-[(2,6-Dimethyl-4-pyrimidinyl)sulfamoyl]phenyl}-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-{4-[(2,6-Dimethyl-4-pyrimidinyl)sulfamoyl]phenyl}-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-{4-[(2,6-Diméthyl-4-pyrimidinyl)sulfamoyl]phényl}-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-{4-[(2,6-Dimethylpyrimidin-4-yl)sulfamoyl]phenyl}-3-(2-thienyl)acrylamide
2-Propenamide, N-[4-[[(2,6-dimethyl-4-pyrimidinyl)amino]sulfonyl]phenyl]-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(4-{[(2,6-dimethylpyrimidin-4-yl)amino]sulfonyl}phenyl)-3-(2-thienyl)prop-2-enamide
(2E)-N-{4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl}-3-(thiophen-2-yl)prop-2-enamide
(E)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-thiophen-2-ylprop-2-enamide
545349-64-2 [RN]
MFCD03388060
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13028755 [DBID]
ZINC00671454 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 109.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 13.13
    ACD/KOC (pH 5.5): 138.47
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 1.41
    ACD/KOC (pH 7.4): 14.90
    Polar Surface Area: 138 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 75.3±3.0 dyne/cm
    Molar Volume: 289.0±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) =  3.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  633.11  (Adapted Stein & Brown method)
        Melting Pt (deg C):  274.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
        Subcooled liquid VP: 9.99E-012 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):  3.898
           log Kow used: 3.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.3928 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiophenes
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.26E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.477E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.28  (KowWin est)
      Log Kaw used:  -16.034  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.314
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8697
       Biowin2 (Non-Linear Model)     :   0.7248
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0793  (months      )
       Biowin4 (Primary Survey Model) :   3.3181  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2333
       Biowin6 (MITI Non-Linear Model):   0.0010
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3858
     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):  1.33E-009 Pa (9.99E-012 mm Hg)
      Log Koa (Koawin est  ): 19.314
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.25E+003 
           Octanol/air (Koa) model:  5.06E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  72.3850 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  75.0450 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.773 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.710 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.777E+004
          Log Koc:  4.250 
    
     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 = 1.829 (BCF = 67.49)
           log Kow used: 3.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.274E+014  hours   (2.198E+013 days)
        Half-Life from Model Lake : 5.754E+015  hours   (2.397E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.91  percent
        Total biodegradation:        0.15  percent
        Total sludge adsorption:     8.76  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       1.91e-006       3.12         1000       
       Water     9.69            1.44e+003    1000       
       Soil      89.8            2.88e+003    1000       
       Sediment  0.48            1.3e+004     0          
         Persistence Time: 2.78e+003 hr
    
    
    
    
                        

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