ChemSpider 2D Image | Styrene dibromide | C8H8Br2

Styrene dibromide

  • Molecular FormulaC8H8Br2
  • Average mass263.957 Da
  • Monoisotopic mass261.899261 Da
  • ChemSpider ID6878

More details:






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

(1,2-Dibromethyl)benzol [German] [ACD/IUPAC Name]
(1,2-Dibromoethyl)benzene [ACD/IUPAC Name]
(1,2-Dibromoéthyl)benzène [French] [ACD/IUPAC Name]
1,2-Dibromo-1-phenylethane
202-253-4 [EINECS]
93-52-7 [RN]
Benzene, (1,2-dibromoethyl)- [ACD/Index Name]
EYR&1E [WLN]
Styrene dibromide
α,β-Dibromoethylbenzene
More...

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

PUE9VR0TBW [DBID]
UNII:PUE9VR0TBW [DBID]
178012_ALDRICH [DBID]
33900_FLUKA [DBID]
AI3-17377 [DBID]
BRN 0907323 [DBID]
CCRIS 2090 [DBID]
NCIOpen2_002727 [DBID]
NSC 62438 [DBID]
NSC62438 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1421 (estimated with error: 62) NIST Spectra mainlib_107382, replib_193789, replib_227889
    • Retention Index (Normal Alkane):

      1364.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 30812874; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1399.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 30812874; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 269.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 116.5±21.0 °C
Index of Refraction: 1.602
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 497.07
ACD/KOC (pH 5.5): 2962.77
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 497.07
ACD/KOC (pH 7.4): 2962.77
Polar Surface Area: 0 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 149.4±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00461  (Modified Grain method)
    MP  (exp database):  75 deg C
    BP  (exp database):  133 @ 19 mm Hg deg C
    VP  (exp database):  1.06E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0331 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  15.25
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -2.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6576
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2011
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3544
 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):  4.41 Pa (0.0331 mm Hg)
  Log Koa (Koawin est  ): 6.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-007 
       Octanol/air (Koa) model:  2.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-005 
       Mackay model           :  5.44E-005 
       Octanol/air (Koa) model:  2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3811 E-12 cm3/molecule-sec
      Half-Life =     4.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 2.107 (BCF = 127.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000105 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.72  hours
    Half-Life from Model Lake :      253.1  hours   (10.55 days)

 Removal In Wastewater Treatment:
    Total removal:              20.54  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    16.04  percent
    Total to Air:                4.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            108          1000       
   Water     13.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  1.37            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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