ChemSpider 2D Image | 4-bromodiphenyl ether | C12H9BrO

4-bromodiphenyl ether

  • Molecular FormulaC12H9BrO
  • Average mass249.103 Da
  • Monoisotopic mass247.983673 Da
  • ChemSpider ID7284

More details:






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

4-bromodiphenyl ether
101-55-3 [RN]
1-Brom-4-phenoxybenzol [German] [ACD/IUPAC Name]
1-Bromo-4-phenoxybenzene [ACD/IUPAC Name]
1-Bromo-4-phénoxybenzène [French] [ACD/IUPAC Name]
202-952-4 [EINECS]
208-759-1 [EINECS]
4-Bromophenoxybenzene
4-Bromophenyl phenyl ether
4-Bromophenyl phenylether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N19SE3QCFN [DBID]
AI3-23460 [DBID]
B65209_ALDRICH [DBID]
HSDB 2747 [DBID]
http://en.atomaxchem.com/101-55-3.html [DBID]
NCGC00164213-01 [DBID]
NSC 5619 [DBID]
NSC5619 [DBID]
OT-0645 [DBID]
PBDE No. 3 100 �g/mL in Methanol [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Organobromide; Polybrominated Biphenyl; Ether; Bromide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D2036
    • Safety:

      51/53 Alfa Aesar L01473
      57 Alfa Aesar L01473
      9 Alfa Aesar L01473
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01473
      H411 Alfa Aesar L01473
      HARMFUL TO THE ENVIRONMENT Alfa Aesar L01473
      Harmful/Irritant/Corrosive SynQuest 2607-9-X8, 64953
      P273-P391-P501a Alfa Aesar L01473
    • Chemical Class:

      An aromatic ether that is diphenyl ether substituted at position 4 by a bromo group. ChEBI CHEBI:77421
  • Gas Chromatography
    • Retention Index (Kovats):

      1763 (estimated with error: 89) NIST Spectra mainlib_292072, replib_232558
    • Retention Index (Lee):

      285.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 101553; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1641 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 101553; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1669.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 101553; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1659.3 (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 K/min; Start T: 180 C; End T: 260 C; End time: 1 min; Start time: 0.5 min; CAS no: 101553; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of compounds of environmental concern: II. Diphenyl ethers, J. Hi. Res. Chromatogr., 15, 1992, 160-164.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 101553; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1639 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 101553; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1661.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 101553; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.1±0.0 °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: 118.4±21.0 °C
Index of Refraction: 1.601
Molar Refractivity: 60.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2521.69
ACD/KOC (pH 5.5): 9473.85
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2521.69
ACD/KOC (pH 7.4): 9473.85
Polar Surface Area: 9 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 176.2±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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00114  (Modified Grain method)
    MP  (exp database):  18.72 deg C
    BP  (exp database):  310.1 deg C
    VP  (exp database):  1.50E-03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.448
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-005  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -2.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.8631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4070
   Biowin6 (MITI Non-Linear Model):   0.3187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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  ): 7.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.000891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1376 E-12 cm3/molecule-sec
      Half-Life =     2.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.983 Hrs
   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    :  4160
      Log Koc:  3.619 

 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 = 3.103 (BCF = 1268)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.509  hours
    Half-Life from Model Lake :      236.1  hours   (9.836 days)

 Removal In Wastewater Treatment:
    Total removal:              76.21  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    74.41  percent
    Total to Air:                1.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            50           1000       
   Water     9.85            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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