ChemSpider 2D Image | 4-[4-(4-Bromophenyl)-2-pyrimidinyl]phenol | C16H11BrN2O

4-[4-(4-Bromophenyl)-2-pyrimidinyl]phenol

  • Molecular FormulaC16H11BrN2O
  • Average mass327.175 Da
  • Monoisotopic mass326.005463 Da
  • ChemSpider ID17988307

More details:

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

4-[4-(4-Bromophenyl)-2-pyrimidinyl]phenol [ACD/IUPAC Name]
4-[4-(4-Bromophényl)-2-pyrimidinyl]phénol [French] [ACD/IUPAC Name]
4-[4-(4-Bromphenyl)-2-pyrimidinyl]phenol [German] [ACD/IUPAC Name]
Phenol, 4-[4-(4-bromophenyl)-2-pyrimidinyl]- [ACD/Index Name]
4-[4-(4-bromophenyl)-2-pyrimidinyl]benzenol
4-[4-(4-bromophenyl)pyrimidin-2-yl]phenol
477846-98-3 [RN]
MFCD02082047 [MDL number]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 414.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 204.3±28.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 81.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 863.78
    ACD/KOC (pH 5.5): 4390.28
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 534.98
    ACD/KOC (pH 7.4): 2719.11
    Polar Surface Area: 46 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 221.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-010  (Modified Grain method)
    Subcooled liquid VP: 4.55E-008 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):  15.74
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-013  atm-m3/mole
   Group Method:   2.18E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5973
   Biowin2 (Non-Linear Model)     :   0.0827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0520
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0375
 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):  6.07E-006 Pa (4.55E-008 mm Hg)
  Log Koa (Koawin est  ): 14.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  63.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4312 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.713E+004
      Log Koc:  4.827 

 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 = 2.286 (BCF = 193.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.485E+009  hours   (6.189E+007 days)
    Half-Life from Model Lake :  1.62E+010  hours   (6.751E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000135        10.1         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.98            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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