ChemSpider 2D Image | 4,6-Dibromo-2-phenylpyrimidine | C10H6Br2N2

4,6-Dibromo-2-phenylpyrimidine

  • Molecular FormulaC10H6Br2N2
  • Average mass313.976 Da
  • Monoisotopic mass311.889771 Da
  • ChemSpider ID14823007

More details:

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

4,6-Dibrom-2-phenylpyrimidin [German] [ACD/IUPAC Name]
4,6-Dibromo-2-phenylpyrimidine [ACD/IUPAC Name]
4,6-Dibromo-2-phénylpyrimidine [French] [ACD/IUPAC Name]
83217-06-5 [RN]
Pyrimidine, 4,6-dibromo-2-phenyl- [ACD/Index Name]
4,6-dibromo-2-phenyl-Pyrimidine

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

Density: 1.8±0.0 g/cm3
Boiling Point: 271.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 49.0±0.0 kJ/mol
Flash Point: 118.2±0.0 °C
Index of Refraction: 1.638
Molar Refractivity: 62.4±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 352.49
ACD/KOC (pH 5.5): 2316.60
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 352.49
ACD/KOC (pH 7.4): 2316.60
Polar Surface Area: 26 Å2
Polarizability: 24.7±0.0 10-24cm3
Surface Tension: 53.8±0.0 dyne/cm
Molar Volume: 173.5±0.0 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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.04E-006  (Modified Grain method)
    Subcooled liquid VP: 8.99E-005 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):  10.76
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -5.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5055
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4817
 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):  0.012 Pa (8.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00025 
       Octanol/air (Koa) model:  0.000509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00896 
       Mackay model           :  0.0196 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9358 E-12 cm3/molecule-sec
      Half-Life =     5.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1777
      Log Koc:  3.250 

 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 = 1.983 (BCF = 96.12)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+004  hours   (1214 days)
    Half-Life from Model Lake : 3.181E+005  hours   (1.325E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.59  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.227           133          1000       
   Water     12.4            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.854           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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