ChemSpider 2D Image | Fluorescent Brightener 135 | C18H14N2O2

Fluorescent Brightener 135

  • Molecular FormulaC18H14N2O2
  • Average mass290.316 Da
  • Monoisotopic mass290.105530 Da
  • ChemSpider ID4489323

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-2,2'-vinylenebis[5-methylbenzoxazole]
17233-65-7 [RN]
2,2'-(1,2-Ethenediyl)bis(5-methylbenzoxazole)
2,2'-(E)-Ethene-1,2-diylbis(5-methyl-1,3-benzoxazole)
2,2'-[(E)-1,2-Ethendiyl]bis(5-methyl-1,3-benzoxazol) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Ethenediyl]bis(5-methyl-1,3-benzoxazole) [ACD/IUPAC Name]
2,2'-[(E)-1,2-Éthènediyl]bis(5-méthyl-1,3-benzoxazole) [French] [ACD/IUPAC Name]
2,2'-Vinylenebis(5-methylbenzoxazole)
5-methyl-2-[2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
Benzoxazole, 2,2'-(1,2-ethenediyl)bis[5-methyl- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 237.3±25.5 °C
    Index of Refraction: 1.728
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1225.32
    ACD/KOC (pH 5.5): 5647.70
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1228.24
    ACD/KOC (pH 7.4): 5661.15
    Polar Surface Area: 52 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 225.5±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  0.05078
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.294E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -9.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7187
   Biowin2 (Non-Linear Model)     :   0.5101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6271
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 15.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.9455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.5455 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.358 Hrs (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 =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.98E+006
      Log Koc:  6.297 

 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 = 3.204 (BCF = 1599)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.072E+008  hours   (1.697E+007 days)
    Half-Life from Model Lake : 4.442E+009  hours   (1.851E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       2.67e-005       1.25         1000       
   Water     7.79            900          1000       
   Soil      71.5            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


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