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Search term: 149418-41-7 (Found by approved synonym)
ChemSpider 2D Image | 3,4-Dibromo-2(5H)-furanone | C4H2Br2O2

3,4-Dibromo-2(5H)-furanone

  • Molecular FormulaC4H2Br2O2
  • Average mass241.865 Da
  • Monoisotopic mass239.842133 Da
  • ChemSpider ID136239

More details:

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

149418-41-7 [RN]
2(5H)-Furanone, 3,4-dibromo- [ACD/Index Name]
3,4-Dibrom-2(5H)-furanon [German] [ACD/IUPAC Name]
3,4-Dibromo-2(5H)-furanone [ACD/IUPAC Name]
3,4-Dibromo-2(5H)-furanone [French] [ACD/IUPAC Name]
3,4-Dibromofuran-2(5H)-one
"3,4-DIBROMO-5H-FURAN-2-ONE"
[149418-41-7] [RN]
2(5H)-Furanone,3,4-dibromo-
3,4-dibromo-2,5-dihydrofuran-2-one
More...

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

MFCD02752391 [DBID]
CCRIS 6705 [DBID]

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

Density: 2.6±0.1 g/cm3
Boiling Point: 315.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 144.3±27.9 °C
Index of Refraction: 1.673
Molar Refractivity: 35.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.70
ACD/KOC (pH 5.5): 135.88
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 135.88
Polar Surface Area: 26 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 94.3±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0012  (Modified Grain method)
    Subcooled liquid VP: 0.00282 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):  1.556e+004
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20379 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 :   1.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -4.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7985  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5495
   Biowin6 (MITI Non-Linear Model):   0.0528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6061
 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):  0.376 Pa (0.00282 mm Hg)
  Log Koa (Koawin est  ): 4.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-006 
       Octanol/air (Koa) model:  5.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000288 
       Mackay model           :  0.000638 
       Octanol/air (Koa) model:  4.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5590 E-12 cm3/molecule-sec
      Half-Life =     3.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.022295 E-17 cm3/molecule-sec
      Half-Life =    51.402 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.618
      Log Koc:  0.983 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      478.3  hours   (19.93 days)
    Half-Life from Model Lake :       5348  hours   (222.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.55            68.1         1000       
   Water     45.2            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0841          3.24e+003    0          
     Persistence Time: 367 hr

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