ChemSpider 2D Image | MFCD00092083 | C14H10Br2

MFCD00092083

  • Molecular FormulaC14H10Br2
  • Average mass338.037 Da
  • Monoisotopic mass335.914917 Da
  • ChemSpider ID4513459

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1,2-dibromo-1,2-diphenylethene
[(E)-1,2-Dibromo-2-phenylethenyl]benzene
1,1'-[(E)-1,2-Dibrom-1,2-ethendiyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(E)-1,2-Dibromo-1,2-ethenediyl]dibenzene [ACD/IUPAC Name]
1,1'-[(E)-1,2-Dibromo-1,2-éthènediyl]dibenzène [French] [ACD/IUPAC Name]
32047-17-9 [RN]
Benzene, 1,1'-[(E)-1,2-dibromo-1,2-ethenediyl]bis- [ACD/Index Name]
MFCD00092083
α,β-DIBROMOSTILBENE
20432-10-4 [RN]
More...

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

NSC244459 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 366.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 204.5±27.1 °C
Index of Refraction: 1.665
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 11963.22
ACD/KOC (pH 5.5): 28874.35
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 11963.22
ACD/KOC (pH 7.4): 28874.35
Polar Surface Area: 0 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 205.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-006  (Modified Grain method)
    Subcooled liquid VP: 5.39E-005 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):  0.2131
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59036 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -3.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7505
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0179
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0363
 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):  0.00719 Pa (5.39E-005 mm Hg)
  Log Koa (Koawin est  ): 9.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.000249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  0.0195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1023 E-12 cm3/molecule-sec
      Half-Life =     0.963 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.493920 E-17 cm3/molecule-sec
      Half-Life =     2.320 Days (at 7E11 mol/cm3)
      Half-Life =     55.685 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 3.389 (BCF = 2451)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      220.7  hours   (9.195 days)
    Half-Life from Model Lake :       2561  hours   (106.7 days)

 Removal In Wastewater Treatment:
    Total removal:              85.37  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.62  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.374           16.3         1000       
   Water     8.78            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  38.6            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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