Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


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

(2E)-N-(3-{(2E)-3-[4-(Methylsulfanyl)phenyl]-2-propenoyl}phenyl)-3-phenylacrylamide

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


More details:





Date of deprecation: 16:48, May 21, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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
       Acrylamides

 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




                    

Click to predict properties on the Chemicalize site


Feedback Form