ChemSpider 2D Image | 1,4-bis(cyanostyryl)benzene | C24H16N2

1,4-bis(cyanostyryl)benzene

  • Molecular FormulaC24H16N2
  • Average mass332.397 Da
  • Monoisotopic mass332.131348 Da
  • ChemSpider ID4942329

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-bis(2-Cyano styryl)benzene
1,4-Bis(2-cyanostyryl)benzene
1,4-bis(cyanostyryl)benzene
13001-39-3 [RN]
2,2'-(p-phenylenediethene-2,1-diyl)bisbenzonitrile
2,2'-[1,4-Phenylendi(E)-2,1-ethendiyl]dibenzonitril [German] [ACD/IUPAC Name]
2,2'-[1,4-Phenylenedi(E)-2,1-ethenediyl]dibenzonitrile [ACD/IUPAC Name]
2,2'-[1,4-Phénylènedi(E)-2,1-éthènediyl]dibenzonitrile [French] [ACD/IUPAC Name]
2,2'-[1,4-Phenylenedi(E)ethene-2,1-diyl]dibenzonitrile
2,2'-[benzene-1,4-diyldi(E)ethene-2,1-diyl]dibenzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 575.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 275.3±24.0 °C
    Index of Refraction: 1.661
    Molar Refractivity: 103.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.32
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 11011.51
    ACD/KOC (pH 5.5): 27210.90
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 11011.51
    ACD/KOC (pH 7.4): 27210.90
    Polar Surface Area: 48 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 59.9±5.0 dyne/cm
    Molar Volume: 280.5±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  0.02405
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-010  atm-m3/mole
   Group Method:   3.08E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.074E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -7.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2033
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0101
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6032
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1708 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 130.3708 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.985 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.071E+006
      Log Koc:  6.705 

 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 = 4.035 (BCF = 1.084e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.466E+007  hours   (1.444E+006 days)
    Half-Life from Model Lake : 3.781E+008  hours   (1.575E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00411         0.733        1000       
   Water     3.05            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  54.4            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

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