ChemSpider 2D Image | (2E)-N-({4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamothioyl)-3-(2-thienyl)acrylamide | C18H16N4O4S3

(2E)-N-({4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamothioyl)-3-(2-thienyl)acrylamide

  • Molecular FormulaC18H16N4O4S3
  • Average mass448.539 Da
  • Monoisotopic mass448.033356 Da
  • ChemSpider ID1507082

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-({4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamothioyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-({4-[(5-Methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamothioyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-({4-[(5-Méthyl-1,2-oxazol-3-yl)sulfamoyl]phényl}carbamothioyl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[[[4-[[(5-methyl-3-isoxazolyl)amino]sulfonyl]phenyl]amino]thioxomethyl]-3-(2-thienyl)-, (2E)- [ACD/Index Name]
N-(5-methyl-3-isoxazolyl)-4-[({[3-(2-thienyl)acryloyl]amino}carbothioyl)amino]benzenesulfonamide
(2E)-N-({4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl}carbamothioyl)-3-(thiophen-2-yl)prop-2-enamide
(E)-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
330580-17-1 [RN]
N-{[(4-{[(5-methyl-3-isoxazolyl)amino]sulfonyl}phenyl)amino]carbonothioyl}-3-(2-thienyl)acrylamide

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

BAS 00286664 [DBID]
ZINC02369958 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.713
    Molar Refractivity: 114.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 36.77
    ACD/KOC (pH 5.5): 408.03
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 1.40
    ACD/KOC (pH 7.4): 15.52
    Polar Surface Area: 182 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 84.7±3.0 dyne/cm
    Molar Volume: 292.6±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  6.418
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019546 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -16.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0090
   Biowin2 (Non-Linear Model)     :   0.9308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0247  (months      )
   Biowin4 (Primary Survey Model) :   3.5429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2494
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5819
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 18.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  1.99E+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 = 225.3760 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 228.0360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.563 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    :  2.401E+004
      Log Koc:  4.380 

 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 = 1.441 (BCF = 27.63)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.813E+014  hours   (2.839E+013 days)
    Half-Life from Model Lake : 7.432E+015  hours   (3.097E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.59e-005       1.09         1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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