ChemSpider 2D Image | Fluorescent Brightener ER-II | C24H16N2

Fluorescent Brightener ER-II

  • Molecular FormulaC24H16N2
  • Average mass332.397 Da
  • Monoisotopic mass332.131348 Da
  • ChemSpider ID14505554
  • Double-bond stereo - Double-bond stereo

More details:

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

13001-38-2 [RN]
2-[(E)-2-{4-[(E)-2-(4-Cyanophenyl)vinyl]phenyl}vinyl]benzonitrile [ACD/IUPAC Name]
2-[(E)-2-{4-[(E)-2-(4-Cyanophényl)vinyl]phényl}vinyl]benzonitrile [French] [ACD/IUPAC Name]
2-[(E)-2-{4-[(E)-2-(4-Cyanphenyl)vinyl]phenyl}vinyl]benzonitril [German] [ACD/IUPAC Name]
235-834-6 [EINECS]
Benzonitrile, 2-(2-(4-(2-(4-cyanophenyl)ethenyl)phenyl)ethenyl)-
Benzonitrile, 2-[(E)-2-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]- [ACD/Index Name]
Fluorescent Brightener ER-II
[13001-38-2] [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 573.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 274.1±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: 6.45
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 12283.19
    ACD/KOC (pH 5.5): 29425.07
    ACD/LogD (pH 7.4): 5.68
    ACD/BCF (pH 7.4): 12283.19
    ACD/KOC (pH 7.4): 29425.07
    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    :  4.968E+006
          Log Koc:  6.696 
     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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