ChemSpider 2D Image | (2E,4E)-5-(4-Methoxyphenyl)-2-(phenylsulfonyl)-2,4-pentadienenitrile | C18H15NO3S

(2E,4E)-5-(4-Methoxyphenyl)-2-(phenylsulfonyl)-2,4-pentadienenitrile

  • Molecular FormulaC18H15NO3S
  • Average mass325.382 Da
  • Monoisotopic mass325.077271 Da
  • ChemSpider ID4726203

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-5-(4-Methoxyphenyl)-2-(phenylsulfonyl)-2,4-pentadienenitrile [ACD/IUPAC Name]
(2E,4E)-5-(4-Méthoxyphényl)-2-(phénylsulfonyl)-2,4-pentadiènenitrile [French] [ACD/IUPAC Name]
(2E,4E)-5-(4-Methoxyphenyl)-2-(phenylsulfonyl)-2,4-pentadiennitril [German] [ACD/IUPAC Name]
2,4-Pentadienenitrile, 5-(4-methoxyphenyl)-2-(phenylsulfonyl)-, (2E,4E)- [ACD/Index Name]
(2E,4E)-2-(benzenesulfonyl)-5-(4-methoxyphenyl)penta-2,4-dienenitrile
(2E,4E)-5-(4-methoxyphenyl)-2-(phenylsulfonyl)penta-2,4-dienenitrile
140138-86-9 [RN]
MFCD01411574 [MDL number]
MS-7124

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

AA-504/32170032 [DBID]
ZINC02379830 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 299.9±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.80
ACD/KOC (pH 5.5): 1176.56
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.80
ACD/KOC (pH 7.4): 1176.56
Polar Surface Area: 76 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 260.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 6.53E-008 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):  2.834
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.454 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1596
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1039
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0733
 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):  8.71E-006 Pa (6.53E-008 mm Hg)
  Log Koa (Koawin est  ): 12.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8636 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.475 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.486000 E-17 cm3/molecule-sec
      Half-Life =     2.358 Days (at 7E11 mol/cm3)
      Half-Life =     56.593 Hrs
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.418E+004
      Log Koc:  4.152 

 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 = 2.205 (BCF = 160.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.046E+007  hours   (1.686E+006 days)
    Half-Life from Model Lake : 4.414E+008  hours   (1.839E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00347         4.55         1000       
   Water     11.3            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.56            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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