ChemSpider 2D Image | 2-Bromobiphenyl | C12H9Br

2-Bromobiphenyl

  • Molecular FormulaC12H9Br
  • Average mass233.104 Da
  • Monoisotopic mass231.988754 Da
  • ChemSpider ID15494

More details:

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

1,1'-Biphenyl, 2-bromo- [ACD/Index Name]
2052-07-5 [RN]
218-141-3 [EINECS]
2-Brombiphenyl [German] [ACD/IUPAC Name]
2-Bromo-1,1'-biphenyl
2-Bromobiphenyl [ACD/IUPAC Name]
2-Bromobiphényle [French] [ACD/IUPAC Name]
2-Bromo-diphenyl
"2-BROMO-1,1`-BIPHENYL"
(-)-Epothilone A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GXS4234YXD [DBID]
MFCD00000065 [DBID]
[2052-07-5] [DBID] [RN]
05.07.2052 [DBID]
252247_ALDRICH [DBID]
AI3-11170 [DBID]
CCRIS 4693 [DBID]
CCRIS 5888 [DBID]
EINECS 218-141-3 [DBID]
NCGC00091586-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1917

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21840
  • Gas Chromatography

    • Retention Index (Kovats):

      1687 (estimated with error: 62) NIST Spectra mainlib_291469, replib_76057, replib_107512, replib_232557

    • Retention Index (Normal Alkane):

      1551.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 2052075; 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
      1583.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 2052075; 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 compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 297.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 133.7±13.1 °C
Index of Refraction: 1.601
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2139.87
ACD/KOC (pH 5.5): 8423.41
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2139.87
ACD/KOC (pH 7.4): 8423.41
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 170.9±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) =  4.65
    Log Kow (Exper. database match) =  4.59
       Exper. Ref:  Doucette,WJ & Andren,AW (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00229  (Modified Grain method)
    MP  (exp database):  1.5 deg C
    BP  (exp database):  297 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.521
       log Kow used: 4.59 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   1.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (exp database)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.4551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2594
   Biowin6 (MITI Non-Linear Model):   0.1651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.305 Pa (0.00229 mm Hg)
  Log Koa (Koawin est  ): 6.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-006 
       Octanol/air (Koa) model:  1.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000355 
       Mackay model           :  0.000785 
       Octanol/air (Koa) model:  0.000113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4666 E-12 cm3/molecule-sec
      Half-Life =     3.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00057 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 2.834 (BCF = 682.8)
       log Kow used: 4.59 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000177 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.608  hours
    Half-Life from Model Lake :      200.1  hours   (8.338 days)

 Removal In Wastewater Treatment:
    Total removal:              62.46  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.96  percent
    Total to Air:                2.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            74           1000       
   Water     10.6            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  9.76            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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