ChemSpider 2D Image | 2-{[(3-Bromo-4-biphenylyl)oxy]methyl}imidazo[1,2-a]pyrimidine | C19H14BrN3O

2-{[(3-Bromo-4-biphenylyl)oxy]methyl}imidazo[1,2-a]pyrimidine

  • Molecular FormulaC19H14BrN3O
  • Average mass380.238 Da
  • Monoisotopic mass379.032013 Da
  • ChemSpider ID4320902

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

2-{[(3-Brom-4-biphenylyl)oxy]methyl}imidazo[1,2-a]pyrimidin [German] [ACD/IUPAC Name]
2-{[(3-Bromo-4-biphenylyl)oxy]methyl}imidazo[1,2-a]pyrimidine [ACD/IUPAC Name]
2-{[(3-Bromo-4-biphénylyl)oxy]méthyl}imidazo[1,2-a]pyrimidine [French] [ACD/IUPAC Name]
2-{[(3-Bromobiphenyl-4-yl)oxy]methyl}imidazo[1,2-a]pyrimidine
Imidazo[1,2-a]pyrimidine, 2-[[(3-bromo[1,1'-biphenyl]-4-yl)oxy]methyl]- [ACD/Index Name]
2-(((3-bromo-[1,1'-biphenyl]-4-yl)oxy)methyl)imidazo[1,2-a]pyrimidine
2-(((3-bromo-[1,1-biphenyl]-4-yl)oxy)methyl)imidazo[1,2-a]pyrimidine
2-[(2-bromo-4-phenylphenoxy)methyl]imidazo[1,2-a]pyrimidine
2-bromo-1-(4-hydroimidazo[1,2-a]pyrimidin-2-ylmethoxy)-4-phenylbenzene
442865-60-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0078923 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 98.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 1910.53
    ACD/KOC (pH 5.5): 7125.51
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2575.84
    ACD/KOC (pH 7.4): 9606.87
    Polar Surface Area: 39 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 263.6±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-011  (Modified Grain method)
    Subcooled liquid VP: 4.91E-009 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):  0.1537
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7162
   Biowin2 (Non-Linear Model)     :   0.4947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1868  (months      )
   Biowin4 (Primary Survey Model) :   3.2276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0798
 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):  6.55E-007 Pa (4.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58 
       Octanol/air (Koa) model:  664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0508 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.093E+004
      Log Koc:  4.321 

 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 = 3.286 (BCF = 1933)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+008  hours   (3.472E+007 days)
    Half-Life from Model Lake : 9.091E+009  hours   (3.788E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       0.00131         2.52         1000       
   Water     5.48            1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  24.6            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

    Click to predict properties on the Chemicalize site


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