ChemSpider 2D Image | 3-Bromo-5-iodobenzaldehyde | C7H4BrIO

3-Bromo-5-iodobenzaldehyde

  • Molecular FormulaC7H4BrIO
  • Average mass310.914 Da
  • Monoisotopic mass309.848999 Da
  • ChemSpider ID11497605

More details:

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

188813-09-4 [RN]
3-Brom-5-iodbenzaldehyd [German] [ACD/IUPAC Name]
3-Bromo-5-iodobenzaldehyde [ACD/IUPAC Name]
3-Bromo-5-iodobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-bromo-5-iodo- [ACD/Index Name]
[188813-09-4] [RN]
3-BROMO-5-IODO BENZALDEHYDE
3-bromo-5-iodo-benzaldehyde
BENZALDEHYDE,3-BROMO-5-IODO-
MFCD07779024 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 318.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.4±25.1 °C
    Index of Refraction: 1.696
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 3.44
    ACD/BCF (pH 5.5): 244.35
    ACD/KOC (pH 5.5): 1782.14
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 244.35
    ACD/KOC (pH 7.4): 1782.14
    Polar Surface Area: 17 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 139.4±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000547  (Modified Grain method)
    Subcooled liquid VP: 0.00173 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):  6.424
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.484E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -4.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0152
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6724
 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):  0.231 Pa (0.00173 mm Hg)
  Log Koa (Koawin est  ): 8.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  2.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00047 
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2885 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.7
      Log Koc:  1.933 

 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 = 2.201 (BCF = 158.8)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      280.8  hours   (11.7 days)
    Half-Life from Model Lake :       3211  hours   (133.8 days)

 Removal In Wastewater Treatment:
    Total removal:              20.91  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.50  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           14.8         1000       
   Water     17.3            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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