4-bromodiphenyl ether C12H9BrO structure

C12H9BrO structure
Molecular Formula C12H9BrO
Average mass 249.103 Da
Density 1.4±0.1 g/cm3
Boiling Point 310.1±0.0 °C at 760 mmHg
Flash Point 118.4±21.0 °C
Molar Refractivity 60.4±0.3 cm3
Polarizability 23.9±0.5 10-24cm3
Surface Tension 42.1±3.0 dyne/cm
Molar Volume 176.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • 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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