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Search term: 60186-89-2 (Found by approved synonym)
ChemSpider 2D Image | 4-Bromo-2,6-dimethoxypyrimidine | C6H7BrN2O2

4-Bromo-2,6-dimethoxypyrimidine

  • Molecular FormulaC6H7BrN2O2
  • Average mass219.036 Da
  • Monoisotopic mass217.969086 Da
  • ChemSpider ID9462418

More details:

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

4-Brom-2,6-dimethoxypyrimidin [German] [ACD/IUPAC Name]
4-Bromo-2,6-dimethoxypyrimidine [ACD/IUPAC Name]
4-BROMO-2,6-DIMETHOXY-PYRIMIDINE
4-Bromo-2,6-diméthoxypyrimidine [French] [ACD/IUPAC Name]
60186-89-2 [RN]
Pyrimidine, 4-bromo-2,6-dimethoxy- [ACD/Index Name]
2-(tert-Butyl)-4H-pyran-4-one
6-Bromo-2,4-Dimethoxypyrimidine
6-Bromo-2,4-Dimethoxypyrimidine (en)
AGN-PC-0061OL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 294.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 132.0±28.2 °C
    Index of Refraction: 1.533
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 12.77
    ACD/KOC (pH 5.5): 215.47
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.77
    ACD/KOC (pH 7.4): 215.47
    Polar Surface Area: 44 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 43.3±3.0 dyne/cm
    Molar Volume: 140.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00572  (Modified Grain method)
    Subcooled liquid VP: 0.0166 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):  347.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15949 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.739E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -4.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7967
   Biowin2 (Non-Linear Model)     :   0.9380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.6245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9375
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 7.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  3.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.000311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2696 E-12 cm3/molecule-sec
      Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.72
      Log Koc:  1.168 

 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 = 1.104 (BCF = 12.7)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2565  hours   (106.9 days)
    Half-Life from Model Lake : 2.811E+004  hours   (1171 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            13.3         1000       
   Water     24.1            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 969 hr

    Click to predict properties on the Chemicalize site


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