Found 8 results

Search term: MF = 'C_{13}H_{7}Br_{3}O_{2}'
ChemSpider 2D Image | 2,4-Dibromophenyl 3-bromobenzoate | C13H7Br3O2

2,4-Dibromophenyl 3-bromobenzoate

  • Molecular FormulaC13H7Br3O2
  • Average mass434.905 Da
  • Monoisotopic mass431.799591 Da
  • ChemSpider ID1366207

More details:

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

2,4-Dibromophenyl 3-bromobenzoate [ACD/IUPAC Name]
2,4-Dibromphenyl-3-brombenzoat [German] [ACD/IUPAC Name]
3-Bromobenzoate de 2,4-dibromophényle [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-, 2,4-dibromophenyl ester [ACD/Index Name]
(2,4-Dibromophenyl) 3-bromobenzoate

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

AE-848/11242289 [DBID]
ZINC02054374 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14632.06
ACD/KOC (pH 5.5): 33351.38
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14632.06
ACD/KOC (pH 7.4): 33351.38
Polar Surface Area: 26 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 221.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-007  (Modified Grain method)
    Subcooled liquid VP: 8.07E-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):  0.02442
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.795E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3837
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9703  (months      )
   Biowin4 (Primary Survey Model) :   2.9887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3199
   Biowin6 (MITI Non-Linear Model):   0.0966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3399
 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):  0.00108 Pa (8.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00279 
       Octanol/air (Koa) model:  0.00379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0915 
       Mackay model           :  0.182 
       Octanol/air (Koa) model:  0.233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0849 E-12 cm3/molecule-sec
      Half-Life =     9.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7333
      Log Koc:  3.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.872E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.647  days   
  Kb Half-Life at pH 7:      16.466  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.700 (BCF = 5017)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1508  hours   (62.82 days)
    Half-Life from Model Lake : 1.662E+004  hours   (692.6 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.453           237          1000       
   Water     3.86            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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