ChemSpider 2D Image | 4-Bromo-3-furaldehyde | C5H3BrO2

4-Bromo-3-furaldehyde

  • Molecular FormulaC5H3BrO2
  • Average mass174.980 Da
  • Monoisotopic mass173.931641 Da
  • ChemSpider ID2707561

More details:

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

3-Furancarboxaldehyde, 4-bromo- [ACD/Index Name]
4-Brom-3-furaldehyd [German] [ACD/IUPAC Name]
4-Bromo-3-furaldehyde [ACD/IUPAC Name]
4-Bromo-3-furaldéhyde [French] [ACD/IUPAC Name]
164513-46-6 [RN]
3-BROMO-4-FORMYLFURAN
4-Bromofuran-3-carbaldehyde
MFCD01318958

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

Density: 1.7±0.1 g/cm3
Boiling Point: 193.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 70.5±21.8 °C
Index of Refraction: 1.573
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.41
ACD/KOC (pH 5.5): 159.81
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.41
ACD/KOC (pH 7.4): 159.81
Polar Surface Area: 30 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 100.1±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.366  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1210
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.964E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8385
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7862
   Biowin6 (MITI Non-Linear Model):   0.8766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 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):  44.7 Pa (0.335 mm Hg)
  Log Koa (Koawin est  ): 5.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-008 
       Octanol/air (Koa) model:  1.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-006 
       Mackay model           :  5.37E-006 
       Octanol/air (Koa) model:  8.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2737 E-12 cm3/molecule-sec
      Half-Life =     0.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.29
      Log Koc:  1.467 

 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 = 0.817 (BCF = 6.559)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      146.4  hours   (6.099 days)
    Half-Life from Model Lake :       1708  hours   (71.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.621           10.2         1000       
   Water     31.7            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 766 hr

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