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Search term: MF = 'C_{11}H_{9}BrN_{2}O_{2}'
ChemSpider 2D Image | 5-Bromo-2-(4-methoxyphenoxy)pyrimidine | C11H9BrN2O2

5-Bromo-2-(4-methoxyphenoxy)pyrimidine

  • Molecular FormulaC11H9BrN2O2
  • Average mass281.105 Da
  • Monoisotopic mass279.984741 Da
  • ChemSpider ID3735773

More details:

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

5-Brom-2-(4-methoxyphenoxy)pyrimidin [German] [ACD/IUPAC Name]
5-Bromo-2-(4-methoxyphenoxy)pyrimidine [ACD/IUPAC Name]
5-Bromo-2-(4-méthoxyphénoxy)pyrimidine [French] [ACD/IUPAC Name]
69033-87-0 [RN]
Pyrimidine, 5-bromo-2-(4-methoxyphenoxy)- [ACD/Index Name]
[69033-87-0] [RN]
5-Bromo-2-(4-methoxy-phenoxy)-pyrimidine
97%
MFCD03646345

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 408.4±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 200.8±30.4 °C
    Index of Refraction: 1.593
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.26
    ACD/KOC (pH 5.5): 692.71
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.26
    ACD/KOC (pH 7.4): 692.71
    Polar Surface Area: 44 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 186.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  46.16
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1194.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7672
   Biowin2 (Non-Linear Model)     :   0.8624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4828
   Biowin6 (MITI Non-Linear Model):   0.3314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5400
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 9.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.000409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0317 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7748 E-12 cm3/molecule-sec
      Half-Life =     0.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321
      Log Koc:  2.506 

 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 = 1.585 (BCF = 38.45)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.165E+004  hours   (2986 days)
    Half-Life from Model Lake : 7.818E+005  hours   (3.258E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.088           14.4         1000       
   Water     14              900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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