ChemSpider 2D Image | Fluorescent Brightener 393 | C28H18N2O2

Fluorescent Brightener 393

  • Molecular FormulaC28H18N2O2
  • Average mass414.455 Da
  • Monoisotopic mass414.136841 Da
  • ChemSpider ID4643001

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Bis(4-(benzo[d]oxazol-2-yl)phenyl)ethene
2,2'-(1,2-Ethenediyldi-4,1-phenylene)bisbenzoxazole
2,2'-[(E)-1,2-Ethendiyldi-4,1-phenylen]bis(1,3-benzoxazol) [German] [ACD/IUPAC Name]
2,2'-[(E)-1,2-Ethenediyldi-4,1-phenylene]bis(1,3-benzoxazole) [ACD/IUPAC Name]
2,2'-[(E)-1,2-Éthènediyldi-4,1-phénylène]bis(1,3-benzoxazole) [French] [ACD/IUPAC Name]
2,2'-[(E)-Ethene-1,2-diyldi-4,1-phenylene]bis(1,3-benzoxazole)
2,2'-[(E)-ethene-1,2-diyldibenzene-4,1-diyl]bis(1,3-benzoxazole)
4,4′-bis(2-benzoxazolyl)stilbene
4,4'-Bis(2-benzoxazolyl)stilbene
Benzoxazole, 2,2'-[(E)-1,2-ethenediyldi-4,1-phenylene]bis- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

128BY3ERD5 [DBID]
368598_ALDRICH [DBID]
UNII:128BY3ERD5 [DBID]
ZINC01556898 [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: 566.8±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 285.1±21.0 °C
    Index of Refraction: 1.731
    Molar Refractivity: 129.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 8.42
    ACD/LogD (pH 5.5): 6.53
    ACD/BCF (pH 5.5): 53936.54
    ACD/KOC (pH 5.5): 84850.46
    ACD/LogD (pH 7.4): 6.53
    ACD/BCF (pH 7.4): 53940.68
    ACD/KOC (pH 7.4): 84856.98
    Polar Surface Area: 52 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 323.5±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) =  7.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  7.559e-005
       log Kow used: 7.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.235E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.0533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3770
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  6.75E-009 Pa (5.06E-011 mm Hg)
  Log Koa (Koawin est  ): 19.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  445 
       Octanol/air (Koa) model:  1.6E+007 
   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 =  94.0396 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.6396 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.263 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+009
      Log Koc:  9.032 

 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 = 4.121 (BCF = 1.32e+004)
       log Kow used: 7.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+011  hours   (4.174E+009 days)
    Half-Life from Model Lake : 1.093E+012  hours   (4.553E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00118         1.21         1000       
   Water     1.67            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  58.6            8.1e+003     0          
     Persistence Time: 3.98e+003 hr

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