ChemSpider 2D Image | 2,4,6-tribromostyrene | C8H5Br3

2,4,6-tribromostyrene

  • Molecular FormulaC8H5Br3
  • Average mass340.837 Da
  • Monoisotopic mass337.794128 Da
  • ChemSpider ID106293

More details:

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

1,3,5-Tribrom-2-vinylbenzol [German] [ACD/IUPAC Name]
1,3,5-tribromo-2-ethenylbenzene
1,3,5-Tribromo-2-vinylbenzene [ACD/IUPAC Name]
1,3,5-Tribromo-2-vinylbenzène [French] [ACD/IUPAC Name]
2,4,6-tribromostyrene
252-978-5 [EINECS]
36327-34-1 [RN]
Benzene, 1,3,5-tribromo-2-ethenyl- [ACD/Index Name]
25587-82-0 [RN]
37637-79-9 [RN]
More...

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

L9P458Y58B [DBID]
UNII:L9P458Y58B [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 313.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 140.6±21.2 °C
Index of Refraction: 1.656
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3646.19
ACD/KOC (pH 5.5): 12335.55
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3646.19
ACD/KOC (pH 7.4): 12335.55
Polar Surface Area: 0 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 163.9±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000772  (Modified Grain method)
    Subcooled liquid VP: 0.00263 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):  0.1244
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.783E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -2.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0380  (months      )
   Biowin4 (Primary Survey Model) :   2.8955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2335
   Biowin6 (MITI Non-Linear Model):   0.0771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4247
 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):  0.351 Pa (0.00263 mm Hg)
  Log Koa (Koawin est  ): 7.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-006 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000309 
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7573 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2292
      Log Koc:  3.360 

 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 = 3.585 (BCF = 3846)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.209  hours
    Half-Life from Model Lake :      233.4  hours   (9.727 days)

 Removal In Wastewater Treatment:
    Total removal:              89.22  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.97  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           5.54         1000       
   Water     4.23            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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