ChemSpider 2D Image | 3,5-Dibromo-4-isopropoxybenzaldehyde | C10H10Br2O2

3,5-Dibromo-4-isopropoxybenzaldehyde

  • Molecular FormulaC10H10Br2O2
  • Average mass321.993 Da
  • Monoisotopic mass319.904755 Da
  • ChemSpider ID716410

More details:

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

3,5-Dibrom-4-isopropoxybenzaldehyd [German] [ACD/IUPAC Name]
3,5-dibromo-4-(propan-2-yloxy)benzaldehyde
3,5-Dibromo-4-isopropoxybenzaldehyde [ACD/IUPAC Name]
3,5-Dibromo-4-isopropoxybenzaldéhyde [French] [ACD/IUPAC Name]
486996-44-5 [RN]
Benzaldehyde, 3,5-dibromo-4-(1-methylethoxy)- [ACD/Index Name]
[486996-44-5] [RN]
3,5-bibromo-4-isopropoxybenzaldehyde
3,5-dibromo-4-(methylethoxy)benzaldehyde
3,5-Dibromo-4-isopropoxy-benzaldehyde
More...

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

AN-655/41039942 [DBID]
ZINC00336084 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 350.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 165.5±26.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 461.33
    ACD/KOC (pH 5.5): 2808.68
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 461.33
    ACD/KOC (pH 7.4): 2808.68
    Polar Surface Area: 26 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 190.9±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.41E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000439 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):  1.361
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-007  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.618E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -5.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7901
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1798  (months      )
   Biowin4 (Primary Survey Model) :   3.3499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6610
   Biowin6 (MITI Non-Linear Model):   0.6177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6208
 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):  0.0585 Pa (0.000439 mm Hg)
  Log Koa (Koawin est  ): 9.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-005 
       Octanol/air (Koa) model:  0.000817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.0613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3856 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181.3
      Log Koc:  2.258 

 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 = 2.749 (BCF = 561.6)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      85.88  hours   (3.578 days)
    Half-Life from Model Lake :       1087  hours   (45.31 days)

 Removal In Wastewater Treatment:
    Total removal:              55.16  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.36  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.223           8.74         1000       
   Water     11.3            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  10.7            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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