ChemSpider 2D Image | (2E)-N-(2,3-Dimethylphenyl)-3-(2-thienyl)acrylamide | C15H15NOS

(2E)-N-(2,3-Dimethylphenyl)-3-(2-thienyl)acrylamide

  • Molecular FormulaC15H15NOS
  • Average mass257.351 Da
  • Monoisotopic mass257.087433 Da
  • ChemSpider ID758529

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2,3-Dimethylphenyl)-3-(2-thienyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-(2,3-Dimethylphenyl)-3-(2-thienyl)acrylamide [ACD/IUPAC Name]
(2E)-N-(2,3-Diméthylphényl)-3-(2-thiényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-(2,3-dimethylphenyl)-3-(2-thienyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2,3-dimethylphenyl)-3-(2-thienyl)prop-2-enamide
(2E)-N-(2,3-dimethylphenyl)-3-(thiophen-2-yl)prop-2-enamide
(E)-N-(2,3-dimethylphenyl)-3-thiophen-2-ylprop-2-enamide
419560-41-1 [RN]
MFCD01344789
N-(2,3-Dimethyl-phenyl)-3-thiophen-2-yl-acrylamide

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

ZINC00433678 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 459.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.8±28.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 79.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.43
    ACD/KOC (pH 5.5): 2316.31
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.45
    ACD/KOC (pH 7.4): 2316.41
    Polar Surface Area: 57 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 213.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  25.09
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.792E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -8.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9445
   Biowin2 (Non-Linear Model)     :   0.9608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1950
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 11.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4866 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.1466 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.763 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): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4390
      Log Koc:  3.642 

 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 = 1.945 (BCF = 88.09)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.743E+006  hours   (4.06E+005 days)
    Half-Life from Model Lake : 1.063E+008  hours   (4.429E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.00133         1.46         1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.728           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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