ChemSpider 2D Image | (2E)-N-(3-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)-3-phenylacrylamide | C25H21NO2S


  • Molecular FormulaC25H21NO2S
  • Average mass399.505 Da
  • Monoisotopic mass399.129303 Da
  • ChemSpider ID21280186
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-(3-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-(3-{(2E)-3-[4-(Méthylsulfanyl)phényl]-2-propenoyl}phényl)-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[3-[(2E)-3-[4-(methylthio)phenyl]-1-oxo-2-propen-1-yl]phenyl]-3-phenyl-, (2E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.3±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6499.33
ACD/KOC (pH 5.5): 18657.03
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6499.34
ACD/KOC (pH 7.4): 18657.03
Polar Surface Area: 71 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 324.9±5.0 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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    Subcooled liquid VP: 9.76E-011 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):  0.08339
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041094 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.7979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1000
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5198
 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):  1.3E-008 Pa (9.76E-011 mm Hg)
  Log Koa (Koawin est  ): 19.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  231 
       Octanol/air (Koa) model:  7.35E+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 =  72.1728 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  77.4928 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.656 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 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    :  2.011E+005
      Log Koc:  5.303 

 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 = 2.579 (BCF = 379)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.395E+012  hours   (2.664E+011 days)
    Half-Life from Model Lake : 6.976E+013  hours   (2.907E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       1.55e-005       2.8          1000       
   Water     6.27            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  29.9            8.1e+003     0          
     Persistence Time: 2.57e+003 hr


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