ChemSpider 2D Image | 1-(5-Bromo-2-furyl)ethanone | C6H5BrO2

1-(5-Bromo-2-furyl)ethanone

  • Molecular FormulaC6H5BrO2
  • Average mass189.007 Da
  • Monoisotopic mass187.947281 Da
  • ChemSpider ID9205759

More details:

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

1-(5-Brom-2-furyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Bromo-2-furyl)ethanone [ACD/IUPAC Name]
1-(5-Bromo-2-furyl)éthanone [French] [ACD/IUPAC Name]
1-(5-bromofuran-2-yl)ethan-1-one
3199-50-6 [RN]
Ethanone, 1-(5-bromo-2-furanyl)- [ACD/Index Name]
[3199-50-6] [RN]
1-(5-Bromofuran-2-yl)ethanone
2-Acetyl-5-bromofuran
5-bromo-2-acetylfuran
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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: 1.6±0.1 g/cm3
    Boiling Point: 236.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.4±3.0 kJ/mol
    Flash Point: 97.0±23.2 °C
    Index of Refraction: 1.517
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.89
    ACD/KOC (pH 5.5): 263.28
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.89
    ACD/KOC (pH 7.4): 263.28
    Polar Surface Area: 30 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 119.9±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.219  (Modified Grain method)
    Subcooled liquid VP: 0.223 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):  1807
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.014E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -3.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5541
   Biowin2 (Non-Linear Model)     :   0.1411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4512
   Biowin6 (MITI Non-Linear Model):   0.4169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1738
 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):  29.7 Pa (0.223 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-006 
       Mackay model           :  8.07E-006 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3430 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.86E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.57
      Log Koc:  1.608 

 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 = -0.242 (BCF = 0.5727)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      207.8  hours   (8.658 days)
    Half-Life from Model Lake :       2382  hours   (99.26 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.736           11           1000       
   Water     37.6            900          1000       
   Soil      61.5            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 694 hr

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