ChemSpider 2D Image | 3,5-DIBROMO-4-[(2-CHLOROBENZYL)OXY]BENZALDEHYDE | C14H9Br2ClO2

3,5-DIBROMO-4-[(2-CHLOROBENZYL)OXY]BENZALDEHYDE

  • Molecular FormulaC14H9Br2ClO2
  • Average mass404.481 Da
  • Monoisotopic mass401.865753 Da
  • ChemSpider ID1233258

More details:

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

261633-40-3 [RN]
3,5-Dibrom-4-[(2-chlorbenzyl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
3,5-DIBROMO-4-[(2-CHLOROBENZYL)OXY]BENZALDEHYDE [ACD/IUPAC Name]
3,5-Dibromo-4-[(2-chlorobenzyl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-dibromo-4-[(2-chlorophenyl)methoxy]- [ACD/Index Name]
2-(2-Pyridyl)-2-propylamine Dihydrochloride
3,5-Dibromo-4-((2-chlorobenzyl)oxy)benzaldehyde
3,5-Dibromo-4-(2-chloro-benzyloxy)-benzaldehyde
3,5-dibromo-4-[(2-chlorophenyl)methoxy]benzaldehyde
4-[(2-Chlorobenzyl)oxy]-3,5-dibromobenzaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00662597 [DBID]
ZINC01410685 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 465.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.6±27.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.25
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7710.29
    ACD/KOC (pH 5.5): 21084.15
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7710.29
    ACD/KOC (pH 7.4): 21084.15
    Polar Surface Area: 26 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 230.1±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  0.0251
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-009  atm-m3/mole
   Group Method:   4.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.947E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -6.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5684
   Biowin2 (Non-Linear Model)     :   0.7896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7909  (months      )
   Biowin4 (Primary Survey Model) :   3.0656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4488
   Biowin6 (MITI Non-Linear Model):   0.1540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1545
 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):  0.000467 Pa (3.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00643 
       Octanol/air (Koa) model:  0.662 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.188 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5855 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4228
      Log Koc:  3.626 

 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 = 3.861 (BCF = 7261)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.707E+004  hours   (1128 days)
    Half-Life from Model Lake : 2.955E+005  hours   (1.231E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0613          10.4         1000       
   Water     2.97            1.44e+003    1000       
   Soil      44.8            2.88e+003    1000       
   Sediment  52.2            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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