ChemSpider 2D Image | 5-bromomethylene-2(5H)-furanone | C5H3BrO2

5-bromomethylene-2(5H)-furanone

  • Molecular FormulaC5H3BrO2
  • Average mass174.980 Da
  • Monoisotopic mass173.931641 Da
  • ChemSpider ID8053186

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(Brommethylen)-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-(Bromomethylene)-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-(Bromométhylène)-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-(bromomethylene)-, (5Z)- [ACD/Index Name]
5-(bromomethylene)furan-2(5H)-one
5-bromomethylene-2(5H)-furanone
(Z)-5-(bromomethylene)furan-2(5H)-one
199744-38-2 [RN]
2(5H)-FURANONE, 5-(BROMOMETHYLENE)-
360783-23-9 [RN]
More...

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

499862 Sigma-Aldrich [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 233.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 94.9±25.4 °C
Index of Refraction: 1.743
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.95
ACD/KOC (pH 5.5): 75.45
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.95
ACD/KOC (pH 7.4): 75.45
Polar Surface Area: 26 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 81.2±3.0 dyne/cm
Molar Volume: 83.4±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0142  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.348e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.519E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -2.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7923
   Biowin2 (Non-Linear Model)     :   0.5400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6506
   Biowin6 (MITI Non-Linear Model):   0.3658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1464
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91 Pa (0.0143 mm Hg)
  Log Koa (Koawin est  ): 2.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  1.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-005 
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  1.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2900 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.423 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113400 E-17 cm3/molecule-sec
      Half-Life =    10.106 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.33
      Log Koc:  1.349 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.98  hours
    Half-Life from Model Lake :      263.5  hours   (10.98 days)

 Removal In Wastewater Treatment:
    Total removal:               4.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.31            14           1000       
   Water     49              360          1000       
   Soil      47.6            720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 259 hr

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