ChemSpider 2D Image | 4-Bromo-3-hydroxy-6-methyl-6-(2-methyl-2-propanyl)-2H-pyran-2,5(6H)-dione | C10H13BrO4

4-Bromo-3-hydroxy-6-methyl-6-(2-methyl-2-propanyl)-2H-pyran-2,5(6H)-dione

  • Molecular FormulaC10H13BrO4
  • Average mass277.112 Da
  • Monoisotopic mass275.999725 Da
  • ChemSpider ID171420

More details:






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

2H-Pyran-2,5(6H)-dione, 4-bromo-6-(1,1-dimethylethyl)-3-hydroxy-6-methyl- [ACD/Index Name]
4-Brom-3-hydroxy-6-methyl-6-(2-methyl-2-propanyl)-2H-pyran-2,5(6H)-dion [German] [ACD/IUPAC Name]
4-Bromo-3-hydroxy-6-methyl-6-(2-methyl-2-propanyl)-2H-pyran-2,5(6H)-dione [ACD/IUPAC Name]
4-Bromo-3-hydroxy-6-méthyl-6-(2-méthyl-2-propanyl)-2H-pyrane-2,5(6H)-dione [French] [ACD/IUPAC Name]
26687-80-9 [RN]
2H-Pyran-2,5(6H)-dione, 4-bromo-6-(1,1-dimethylethyl)-3-hydroxy-6-methyl- (9CI)
2H-Pyran-2,5(6H)-dione, 4-bromo-6-tert-butyl-3-hydroxy-6-methyl-
2-Methyl-2-tert-butyl-ketolactone
4-Bromo-2-methyl-2-tert-butylketolactone
4-Bromo-6-tert-butyl-3-hydroxy-6-methyl-2H-pyran-2,5(6H)-dione
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 328.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.2±6.0 kJ/mol
Flash Point: 152.6±27.9 °C
Index of Refraction: 1.558
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.48
ACD/LogD (pH 7.4): -1.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 175.8±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-007 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):  26.24
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  615.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.0168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7440
   Biowin6 (MITI Non-Linear Model):   0.2950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1211
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  0.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1812 E-12 cm3/molecule-sec
      Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.827 (BCF = 67.09)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.43E+007  hours   (1.846E+006 days)
    Half-Life from Model Lake : 4.833E+008  hours   (2.014E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000845        19.9         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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