ChemSpider 2D Image | 3,5-Dibromo-2H-pyran-2-one | C5H2Br2O2

3,5-Dibromo-2H-pyran-2-one

  • Molecular FormulaC5H2Br2O2
  • Average mass253.876 Da
  • Monoisotopic mass251.842133 Da
  • ChemSpider ID9554703

More details:






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

19978-41-7 [RN]
2H-Pyran-2-one, 3,5-dibromo- [ACD/Index Name]
3,5-Dibrom-2H-pyran-2-on [German] [ACD/IUPAC Name]
3,5-Dibromo-2H-pyran-2-one [ACD/IUPAC Name]
3,5-Dibromo-2H-pyran-2-one [French] [ACD/IUPAC Name]
2,5-dibromo-2-pyrone
3-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propyl acetate
3,5-Dibromo-2-pyrone
3,5-dibromopyran-2-one
DS-12246
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.4±0.1 g/cm3
Boiling Point: 230.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.0±27.3 °C
Index of Refraction: 1.675
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.80
ACD/KOC (pH 5.5): 122.41
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 122.41
Polar Surface Area: 26 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 105.3±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000377  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  7757
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8547.9 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 :   1.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.624E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7085
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5791
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 3.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1516 E-12 cm3/molecule-sec
      Half-Life =     1.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.015876 E-17 cm3/molecule-sec
      Half-Life =    72.184 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.24
      Log Koc:  1.547 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.09  hours   (3.254 days)
    Half-Life from Model Lake :      985.5  hours   (41.06 days)

 Removal In Wastewater Treatment:
    Total removal:               2.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.31            40.8         1000       
   Water     45.6            360          1000       
   Soil      50              720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 336 hr




                    

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