ChemSpider 2D Image | 3-Bromo-5-methyl-2-furaldehyde | C6H5BrO2

3-Bromo-5-methyl-2-furaldehyde

  • Molecular FormulaC6H5BrO2
  • Average mass189.007 Da
  • Monoisotopic mass187.947281 Da
  • ChemSpider ID553975

More details:

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

2-Furancarboxaldehyde, 3-bromo-5-methyl- [ACD/Index Name]
3-Brom-5-methyl-2-furaldehyd [German] [ACD/IUPAC Name]
3-Bromo-5-methyl-2-furaldehyde [ACD/IUPAC Name]
3-Bromo-5-méthyl-2-furaldéhyde [French] [ACD/IUPAC Name]
183562-13-2 [RN]
3-Bromo-5-methyl-2-furancarboxaldehyde
3-bromo-5-methylfuran-2-carbaldehyde
MFCD22062892

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 233.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±3.0 kJ/mol
    Flash Point: 95.2±25.9 °C
    Index of Refraction: 1.564
    Molar Refractivity: 37.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.36
    ACD/KOC (pH 5.5): 290.26
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.36
    ACD/KOC (pH 7.4): 290.26
    Polar Surface Area: 30 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 116.4±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Modified Grain method)
    Subcooled liquid VP: 0.127 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):  573.2
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5053.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.816E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8865
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7777
   Biowin6 (MITI Non-Linear Model):   0.8510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4914
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  1.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  1.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9317 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.43
      Log Koc:  1.676 

 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 = 1.048 (BCF = 11.16)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.1  hours   (5.753 days)
    Half-Life from Model Lake :       1621  hours   (67.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.48  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           6.59         1000       
   Water     26.2            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 851 hr

    Click to predict properties on the Chemicalize site


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