ChemSpider 2D Image | 4-Bromobiphenyl | C12H9Br

4-Bromobiphenyl

  • Molecular FormulaC12H9Br
  • Average mass233.104 Da
  • Monoisotopic mass231.988754 Da
  • ChemSpider ID6834

More details:

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

1,1'-Biphenyl, 4-bromo- [ACD/Index Name]
202-176-6 [EINECS]
4-Brombiphenyl [German] [ACD/IUPAC Name]
4-Bromo-1,1'-biphenyl
4-Bromobiphenyl [ACD/IUPAC Name]
4-Bromobiphényl
4-Bromobiphényle [French] [ACD/IUPAC Name]
92-66-0 [RN]
ER DR [WLN]
(4-Bromophenyl)benzene
More...

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

1907453 [Beilstein] [DBID]
DV1750100 [DBID]
OE77OKH5BL [DBID]
16480_FLUKA [DBID]
252247_ALDRICH [DBID]
281999_ALDRICH [DBID]
36919_RIEDEL [DBID]
AG-219/25001498 [DBID]
AI3-08855 [DBID]
AI3-11170 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2018

    • Safety:

      26-37-60 Alfa Aesar A12638
      36/37/38 Alfa Aesar A12638
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12638
      H315-H319-H335 Alfa Aesar A12638
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12638
      Warning Alfa Aesar A12638
  • Gas Chromatography

    • Retention Index (Kovats):

      1687 (estimated with error: 62) NIST Spectra mainlib_236962, replib_107560, replib_287531, replib_69583

    • Retention Index (Normal Alkane):

      1641.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 92660; 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, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 309.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 141.8±13.7 °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: 4.88
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2387.34
ACD/KOC (pH 5.5): 9109.77
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2387.34
ACD/KOC (pH 7.4): 9109.77
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) =  4.96
       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):  0.000261  (Modified Grain method)
    MP  (exp database):  91.5 deg C
    BP  (exp database):  310 deg C
    VP  (exp database):  2.35E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0107 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):  1.701
       log Kow used: 4.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.653 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5586 mg/L
    Wat Sol (Exper. database match) =  0.65
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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]:  4.706E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (exp database)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.131
      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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 7.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  3.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.000265 

 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): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 3.119 (BCF = 1316)
       log Kow used: 4.96 (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:              77.08  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    74.84  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            74           1000       
   Water     9.18            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  19.3            8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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