ChemSpider 2D Image | 4-Bromo-2,6-dimethylphenyl (4-bromo-3-methylphenoxy)acetate | C17H16Br2O3

4-Bromo-2,6-dimethylphenyl (4-bromo-3-methylphenoxy)acetate

  • Molecular FormulaC17H16Br2O3
  • Average mass428.115 Da
  • Monoisotopic mass425.946594 Da
  • ChemSpider ID2555562

More details:

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

(4-Bromo-3-méthylphénoxy)acétate de 4-bromo-2,6-diméthylphényle [French] [ACD/IUPAC Name]
4-Brom-2,6-dimethylphenyl-(4-brom-3-methylphenoxy)acetat [German] [ACD/IUPAC Name]
4-Bromo-2,6-dimethylphenyl (4-bromo-3-methylphenoxy)acetate [ACD/IUPAC Name]
Acetic acid, 2-(4-bromo-3-methylphenoxy)-, 4-bromo-2,6-dimethylphenyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 488.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.4±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21425.89
ACD/KOC (pH 5.5): 43819.93
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21425.89
ACD/KOC (pH 7.4): 43819.93
Polar Surface Area: 36 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 276.7±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.69E-006 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):  0.009347
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.182E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -4.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7931
   Biowin2 (Non-Linear Model)     :   0.8365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8386  (months      )
   Biowin4 (Primary Survey Model) :   3.0235  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5259
   Biowin6 (MITI Non-Linear Model):   0.2481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3805
 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):  0.000225 Pa (1.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0133 
       Octanol/air (Koa) model:  0.0252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.325 
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4087 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.42 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.519E+004
      Log Koc:  4.182 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.068E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.123  hours  
  Kb Half-Life at pH 7:      21.232  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.115 (BCF = 1.303e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2859  hours   (119.1 days)
    Half-Life from Model Lake : 3.137E+004  hours   (1307 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0841          10.5         1000       
   Water     2.27            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  60.9            1.3e+004     0          
     Persistence Time: 4.34e+003 hr

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