Found 8 results

Search term: MF = 'C_{13}H_{7}Br_{3}O_{2}'
ChemSpider 2D Image | 5-Bromo-2-(2,4-dibromophenoxy)benzaldehyde | C13H7Br3O2

5-Bromo-2-(2,4-dibromophenoxy)benzaldehyde

  • Molecular FormulaC13H7Br3O2
  • Average mass434.905 Da
  • Monoisotopic mass431.799591 Da
  • ChemSpider ID9907537

More details:

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

5-Brom-2-(2,4-dibromphenoxy)benzaldehyd [German] [ACD/IUPAC Name]
5-Bromo-2-(2,4-dibromophenoxy)benzaldehyde [ACD/IUPAC Name]
5-Bromo-2-(2,4-dibromophénoxy)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 5-bromo-2-(2,4-dibromophenoxy)- [ACD/Index Name]
602326-08-9 [RN]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 201.7±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7940.91
ACD/KOC (pH 5.5): 21533.64
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7940.91
ACD/KOC (pH 7.4): 21533.64
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 220.2±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  0.0308
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-008  atm-m3/mole
   Group Method:   1.07E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.285E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -6.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.7735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7943  (months      )
   Biowin4 (Primary Survey Model) :   3.0335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5745
   Biowin6 (MITI Non-Linear Model):   0.3238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5641
 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):  0.000456 Pa (3.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00658 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8859 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 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 = 3.610 (BCF = 4070)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.141E+004  hours   (475.6 days)
    Half-Life from Model Lake : 1.247E+005  hours   (5195 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.113           14.4         1000       
   Water     4.38            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  45.3            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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