ChemSpider 2D Image | 4-{(E)-2-[4,6-Bis(4-ethoxyphenyl)-2-pyridinyl]vinyl}-N,N-dimethylaniline | C31H32N2O2

4-{(E)-2-[4,6-Bis(4-ethoxyphenyl)-2-pyridinyl]vinyl}-N,N-dimethylaniline

  • Molecular FormulaC31H32N2O2
  • Average mass464.598 Da
  • Monoisotopic mass464.246368 Da
  • ChemSpider ID4705732

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-2-[4,6-Bis(4-ethoxyphenyl)-2-pyridinyl]vinyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{(E)-2-[4,6-Bis(4-ethoxyphenyl)-2-pyridinyl]vinyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{(E)-2-[4,6-Bis(4-éthoxyphényl)-2-pyridinyl]vinyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-{(E)-2-[4,6-Bis(4-ethoxyphenyl)pyridin-2-yl]vinyl}-N,N-dimethylaniline
Benzenamine, 4-[(E)-2-[4,6-bis(4-ethoxyphenyl)-2-pyridinyl]ethenyl]-N,N-dimethyl- [ACD/Index Name]
300394-46-1 [RN]
4-[(E)-2-[4,6-bis(4-ethoxyphenyl)pyridin-2-yl]ethenyl]-N,N-dimethylaniline
4-{(E)-2-[4,6-bis(4-ethoxyphenyl)pyridin-2-yl]ethenyl}-N,N-dimethylaniline

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 636.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 338.6±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 147.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 8.73
    ACD/LogD (pH 5.5): 7.12
    ACD/BCF (pH 5.5): 131484.20
    ACD/KOC (pH 5.5): 136253.42
    ACD/LogD (pH 7.4): 7.36
    ACD/BCF (pH 7.4): 232067.03
    ACD/KOC (pH 7.4): 240484.63
    Polar Surface Area: 35 Å2
    Polarizability: 58.6±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 415.4±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  0.0001232
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007289 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -11.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4303
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1700
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9910
 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):  7.57E-009 Pa (5.68E-011 mm Hg)
  Log Koa (Koawin est  ): 19.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  396 
       Octanol/air (Koa) model:  9.93E+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 = 271.2764 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 278.8764 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.388 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.615 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 Min (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    :  2.386E+007
      Log Koc:  7.378 

 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 = 3.186 (BCF = 1535)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+010  hours   (5.618E+008 days)
    Half-Life from Model Lake : 1.471E+011  hours   (6.129E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0013          0.66         1000       
   Water     0.664           4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  52.6            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

    Click to predict properties on the Chemicalize site


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