ChemSpider 2D Image | 4-Bromophenyl acetate | C8H7BrO2

4-Bromophenyl acetate

  • Molecular FormulaC8H7BrO2
  • Average mass215.044 Da
  • Monoisotopic mass213.962936 Da
  • ChemSpider ID67299

More details:

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

1927-95-3 [RN]
217-668-6 [EINECS]
4-Bromophenyl acetate [ACD/IUPAC Name]
4-Bromphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-bromophényle [French] [ACD/IUPAC Name]
ER DOV1 [WLN]
Phenol, 4-bromo-, acetate [ACD/Index Name]
Phenol, p-bromo-, acetate
(2R,5R)-Hexane-2,5-diol
(4-bromophenyl) acetate
More...

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

AI3-17302 [DBID]
NSC 404083 [DBID]
NSC404083 [DBID]
ZINC01596299 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1380 (estimated with error: 89) NIST Spectra mainlib_364919, replib_250232

    • Retention Index (Normal Alkane):

      1292.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 80 C; 80-220 C at 10 deg/min; hold 220 C for 2 min; 220-265 C at 4 deg/min; CAS no: 1927953; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Sithole, B.B.; Williams, D.T.; Lastoria, C.; Robertson, J.L., Determination of halogenated phenols in raw and potable water by selected ion gas chromatography-mass spectrometry, J. Ass. Offic. Anal. Chem, 69(3), 1986, 466-473.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 250.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 105.5±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.28
ACD/KOC (pH 5.5): 630.98
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.28
ACD/KOC (pH 7.4): 630.98
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 143.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0246  (Modified Grain method)
    Subcooled liquid VP: 0.0328 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  278.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  702.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.497E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -2.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7090
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6162
   Biowin6 (MITI Non-Linear Model):   0.6826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  4.37 Pa (0.0328 mm Hg)
  Log Koa (Koawin est  ): 5.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-007 
       Octanol/air (Koa) model:  7.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.48E-005 
       Mackay model           :  5.49E-005 
       Octanol/air (Koa) model:  5.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9437 E-12 cm3/molecule-sec
      Half-Life =    11.334 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.98E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.4
      Log Koc:  2.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.606E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.079  days   
  Kb Half-Life at pH 7:      30.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.209 (BCF = 16.2)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.77  hours   (1.449 days)
    Half-Life from Model Lake :      502.3  hours   (20.93 days)

 Removal In Wastewater Treatment:
    Total removal:               4.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                1.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.51            272          1000       
   Water     22.2            900          1000       
   Soil      74.1            1.8e+003     1000       
   Sediment  0.175           8.1e+003     0          
     Persistence Time: 893 hr

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