ChemSpider 2D Image | 5-(4-Bromophenyl)furfural | C11H7BrO2

5-(4-Bromophenyl)furfural

  • Molecular FormulaC11H7BrO2
  • Average mass251.076 Da
  • Monoisotopic mass249.962936 Da
  • ChemSpider ID538446

More details:

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

20005-42-9 [RN]
2-Furancarboxaldehyde, 5-(4-bromophenyl)- [ACD/Index Name]
5-(4-Bromophenyl)-2-furaldehyde [ACD/IUPAC Name]
5-(4-Bromophényl)-2-furaldéhyde [French] [ACD/IUPAC Name]
5-(4-Bromophenyl)-2-furancarboxaldehyde
5-(4-bromophenyl)furan-2-carbaldehyde
5-(4-Bromophenyl)furfural
5-(4-Bromphenyl)-2-furaldehyd [German] [ACD/IUPAC Name]
5-P-Bromophenyl furancarboxaldehyde
MFCD00239387 [MDL number]
More...

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

436925_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZERO/005087 [DBID]
ZINC00035812 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 371.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.7±25.1 °C
Index of Refraction: 1.613
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.31
ACD/KOC (pH 5.5): 1382.11
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.31
ACD/KOC (pH 7.4): 1382.11
Polar Surface Area: 30 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 165.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000283 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):  24.59
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.288E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -4.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8023
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5927
   Biowin6 (MITI Non-Linear Model):   0.5607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3861
 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):  0.0377 Pa (0.000283 mm Hg)
  Log Koa (Koawin est  ): 8.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-005 
       Octanol/air (Koa) model:  4.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00286 
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.00361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9197 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 1.984 (BCF = 96.47)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2264  hours   (94.35 days)
    Half-Life from Model Lake : 2.484E+004  hours   (1035 days)

 Removal In Wastewater Treatment:
    Total removal:              12.82  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.274           7.35         1000       
   Water     17.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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