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Search term: YCYLFXSMISNSMK-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-Bromo-2,6-bis(1,1-dimethylethyl)-4(3H)-pyrimidinone | C12H19BrN2O

5-Bromo-2,6-bis(1,1-dimethylethyl)-4(3H)-pyrimidinone

  • Molecular FormulaC12H19BrN2O
  • Average mass287.196 Da
  • Monoisotopic mass286.068054 Da
  • ChemSpider ID720415

More details:

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

4(1H)-Pyrimidinone, 5-bromo-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
5-Brom-2,6-bis(2-methyl-2-propanyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Bromo-2,6-bis(1,1-dimethylethyl)-4(3H)-pyrimidinone
5-Bromo-2,6-bis(2-methyl-2-propanyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Bromo-2,6-bis(2-méthyl-2-propanyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
69050-80-2 [RN]
5-bromo-2,6-ditert-butyl-1H-pyrimidin-4-one
5-bromo-2,6-ditert-butyl-4-pyrimidinol
5-Bromo-2,6-di-tert-butylpyrimidin-4(1H)-one
AC1LGO7W
More...

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

AC-907/34129064 [DBID]
MLS000704787 [DBID]
SMR000230419 [DBID]
ZINC00343582 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 310.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 141.6±30.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 69.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.79
    ACD/KOC (pH 5.5): 681.07
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 55.29
    ACD/KOC (pH 7.4): 590.40
    Polar Surface Area: 41 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 34.0±7.0 dyne/cm
    Molar Volume: 222.1±7.0 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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.17E-006 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):  17.71
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  468.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.804E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1968
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1692  (months      )
   Biowin4 (Primary Survey Model) :   3.1619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0922
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0493
 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):  0.000156 Pa (1.17E-006 mm Hg)
  Log Koa (Koawin est  ): 10.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.41 
       Mackay model           :  0.606 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.0097 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.3E+004
      Log Koc:  4.114 

 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 = 1.928 (BCF = 84.81)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.405E+005  hours   (3.085E+004 days)
    Half-Life from Model Lake : 8.078E+006  hours   (3.366E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0111          3.66         1000       
   Water     9.94            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.682           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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