ChemSpider 2D Image | 4-Bromoanisole | C7H7BrO

4-Bromoanisole

  • Molecular FormulaC7H7BrO
  • Average mass187.034 Da
  • Monoisotopic mass185.968018 Da
  • ChemSpider ID13881571

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

104-92-7 [RN]
1-Brom-4-methoxybenzol [German] [ACD/IUPAC Name]
1-Bromo-4-methoxybenzene [ACD/IUPAC Name]
1-Bromo-4-méthoxybenzène [French] [ACD/IUPAC Name]
4-Bromoanisole
4-Bromophenyl methyl ether
Benzene, 1-bromo-4-methoxy- [ACD/Index Name]
p-bromoanisole
1-bromanyl-4-methoxy-benzene
1-Bromo-4-methoxy-benzene
More...

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

B56501_ALDRICH [DBID]
MFCD00000097 [DBID]
NSC 8042 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1189 (estimated with error: 89) NIST Spectra mainlib_79984, replib_228673, replib_113154
      1212 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 104927; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 389, 1987, 240-244., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 104927; Active phase: Apolane; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1224 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 104927; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Cook, L.E.; Raushel, F.M., Calculation of retention indices for benzene and benzene derivatives on the basis of molecular structure, J. Chromatogr., 65, 1972, 556-559.) NIST Spectra nist ri
      1706 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 in; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 104927; Active phase: Carbowax 20M; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
    • Retention Index (Linear):

      1212.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 104927; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 223.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.539
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.17
ACD/KOC (pH 5.5): 1040.17
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.17
ACD/KOC (pH 7.4): 1040.17
Polar Surface Area: 9 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 129.6±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) =  2.96
    Log Kow (Exper. database match) =  3.05
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  215 deg C
    VP  (exp database):  2.03E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  126.4
       log Kow used: 3.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-004  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (exp database)
  Log Kaw used:  -2.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6801
   Biowin2 (Non-Linear Model)     :   0.7157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5015  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5510
   Biowin6 (MITI Non-Linear Model):   0.6109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 5.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  5.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  4.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9930 E-12 cm3/molecule-sec
      Half-Life =     1.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.8
      Log Koc:  2.280 

 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 = 1.648 (BCF = 44.51)
       log Kow used: 3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.838  hours
    Half-Life from Model Lake :      134.7  hours   (5.614 days)

 Removal In Wastewater Treatment:
    Total removal:              45.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.65  percent
    Total to Air:               40.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.88            36.7         1000       
   Water     20.1            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  0.512           8.1e+003     0          
     Persistence Time: 428 hr




                    

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