ChemSpider 2D Image | 1,2,4,5-Tetrabromobenzene | C6H2Br4

1,2,4,5-Tetrabromobenzene

  • Molecular FormulaC6H2Br4
  • Average mass393.696 Da
  • Monoisotopic mass389.688965 Da
  • ChemSpider ID11974

More details:






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

1,2,4,5-Tetrabrombenzol [German] [ACD/IUPAC Name]
1,2,4,5-Tetrabromobenzene [ACD/IUPAC Name]
1,2,4,5-Tétrabromobenzène [French] [ACD/IUPAC Name]
211-253-3 [EINECS]
636-28-2 [RN]
Benzene, 1,2,4,5-tetrabromo- [ACD/Index Name]
MFCD00000063 [MDL number]
1,2,4,5-tetrabromobenzene (en)Benzene, 1,2,4,5-tetrabromo- (en)
2,3,5,6-Tetrabromobenzene
2,6-Dimethyl-4-formyl-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M25DK66LCZ [DBID]
[636-28-2] [DBID]
278343_ALDRICH [DBID]
CCRIS 2882 [DBID]
CCRIS 6892 [DBID]
EINECS 211-253-3 [DBID]
NSC 27002 [DBID]
NSC 64139 [DBID]
NSC147253 [DBID]
NSC27002 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1959 (estimated with error: 62) NIST Spectra mainlib_228134, replib_76395, replib_291720
    • Retention Index (Normal Alkane):

      1697.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 636282; 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
      1772.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 636282; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

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

Density: 2.6±0.1 g/cm3
Boiling Point: 327.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 148.5±21.2 °C
Index of Refraction: 1.661
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3905.74
ACD/KOC (pH 5.5): 12957.91
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3905.74
ACD/KOC (pH 7.4): 12957.91
Polar Surface Area: 0 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 154.2±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) =  5.55
    Log Kow (Exper. database match) =  5.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-005  (Modified Grain method)
    MP  (exp database):  182 deg C
    BP  (exp database):  3.1 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.0015 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):  0.1393
       log Kow used: 5.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.04 mg/L (25 deg C)
        Exper. Ref:  KIM,IY & SALEH,FY (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6012 mg/L
    Wat Sol (Exper. database match) =  0.04
       Exper. Ref:  KIM,IY & SALEH,FY (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-004  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (exp database)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1188
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7851  (months      )
   Biowin4 (Primary Survey Model) :   2.6657  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2244
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 7.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  5.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.000476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0635 E-12 cm3/molecule-sec
      Half-Life =   168.508 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 3.250 (BCF = 1779)
       log Kow used: 5.13 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.196  hours
    Half-Life from Model Lake :      266.7  hours   (11.11 days)

 Removal In Wastewater Treatment:
    Total removal:              81.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    80.06  percent
    Total to Air:                1.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            4.04e+003    1000       
   Water     6.13            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  24.8            1.3e+004     0          
     Persistence Time: 2.1e+003 hr




                    

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