ChemSpider 2D Image | 1,4-Dibromobenzene | C6H4Br2

1,4-Dibromobenzene

  • Molecular FormulaC6H4Br2
  • Average mass235.904 Da
  • Monoisotopic mass233.867966 Da
  • ChemSpider ID13868640

More details:



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

1,4-Dibrombenzol [German] [ACD/IUPAC Name]
1,4-Dibromobenzene [ACD/IUPAC Name] [Wiki]
1,4-Dibromobenzène [French] [ACD/IUPAC Name]
106-37-6 [RN]
203-390-2 [EINECS]
9991W3M5HZ
Benzene, 1,4-dibromo- [ACD/Index Name]
p-bromophenyl bromide
p-dibromobenzene
[106-37-6]
More...

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

33990_FLUKA [DBID]
AI3-09077 [DBID]
CCRIS 4693 [DBID]
CHEBI:37150 [DBID]
D39029_ALDRICH [DBID]
HSDB 2734 [DBID]
NSC 33942 [DBID]
NSC33942 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystal Novochemy [NC-30372]
      white or off-white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/36/37/39 Novochemy [NC-30372]
      26-37-61 Alfa Aesar A10517
      36/37/38 Novochemy [NC-30372]
      36/37/38-51/53 Alfa Aesar A10517
      9 Alfa Aesar A10517
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10517
      GHS07; GHS09 Novochemy [NC-30372]
      H304; H403 Novochemy [NC-30372]
      H315-H319-H335-H411 Alfa Aesar A10517
      Irritant/Light Sensitive/Store under Argon SynQuest 1600-9-06
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30372]
      P280g-P273-P305+P351+P338 Alfa Aesar A10517
      R22 Novochemy [NC-30372]
      R36/37/38,R51/53 SynQuest 1600-9-06
      S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 1600-9-06
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10517
      Warning Novochemy [NC-30372]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10517
  • Gas Chromatography
    • Retention Index (Kovats):

      1320 (estimated with error: 62) NIST Spectra mainlib_107690, replib_11292, replib_228952
      1193 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 106376; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1190 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 106376; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1176.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 106376; 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
      1193 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 106376; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 217.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 89.3±19.1 °C
Index of Refraction: 1.599
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 353.04
ACD/KOC (pH 5.5): 2319.21
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 353.04
ACD/KOC (pH 7.4): 2319.21
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 121.8±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) =  3.77
    Log Kow (Exper. database match) =  3.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0308  (Modified Grain method)
    MP  (exp database):  87.3 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  5.75E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.238 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):  16.39
       log Kow used: 3.79 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  26.4 mg/L (35 deg C)
        Exper. Ref:  MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.5 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  26.40
       Exper. Ref:  MACKAY,D & SHIU,WY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-004  atm-m3/mole
   Group Method:   9.30E-004  atm-m3/mole
   Exper Database: 8.93E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.833E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (exp database)
  Log Kaw used:  -1.438  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.228
      Log Koa (experimental database):  5.210

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4146
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3767
   Biowin6 (MITI Non-Linear Model):   0.3101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  31.7 Pa (0.238 mm Hg)
  Log Koa (Exp database): 5.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-008 
       Octanol/air (Koa) model:  3.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-006 
       Mackay model           :  7.56E-006 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3518 E-12 cm3/molecule-sec
      Half-Life =    30.403 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000893 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.574  hours
    Half-Life from Model Lake :      156.9  hours   (6.536 days)

 Removal In Wastewater Treatment:
    Total removal:              40.95  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    18.85  percent
    Total to Air:               21.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.6             730          1000       
   Water     10.2            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  1.46            8.1e+003     0          
     Persistence Time: 898 hr




                    

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