ChemSpider 2D Image | Methyl (4-bromophenyl)acetate | C9H9BrO2

Methyl (4-bromophenyl)acetate

  • Molecular FormulaC9H9BrO2
  • Average mass229.071 Da
  • Monoisotopic mass227.978592 Da
  • ChemSpider ID280364

More details:

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

(4-Bromophényl)acétate de méthyle [French] [ACD/IUPAC Name]
2613992 [Beilstein]
41841-16-1 [RN]
4-Bromophenyl acetic acid methyl ester
Benzeneacetic acid, 4-bromo-, methyl ester [ACD/Index Name]
ER D1VO1 [WLN]
Methyl (4-bromophenyl)acetate [ACD/IUPAC Name]
Methyl-(4-bromphenyl)acetat [German] [ACD/IUPAC Name]
MFCD00126844 [MDL number]
(4-Bromophenyl)acetic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC245163 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 268.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.3±20.4 °C
    Index of Refraction: 1.543
    Molar Refractivity: 49.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.86
    ACD/KOC (pH 5.5): 972.70
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.86
    ACD/KOC (pH 7.4): 972.70
    Polar Surface Area: 26 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 158.4±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00802  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  89.36
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -3.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7570
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5187
   Biowin6 (MITI Non-Linear Model):   0.5588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (Koawin est  ): 6.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  9.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  7.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7730 E-12 cm3/molecule-sec
      Half-Life =     6.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.9
      Log Koc:  2.356 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.588 (BCF = 38.69)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      158.7  hours   (6.611 days)
    Half-Life from Model Lake :       1858  hours   (77.41 days)

 Removal In Wastewater Treatment:
    Total removal:               5.74  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.31  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            145          1000       
   Water     19.2            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.409           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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