ChemSpider 2D Image | 4,6-Dichloro-5-phenylpyrimidine | C10H6Cl2N2

4,6-Dichloro-5-phenylpyrimidine

  • Molecular FormulaC10H6Cl2N2
  • Average mass225.074 Da
  • Monoisotopic mass223.990799 Da
  • ChemSpider ID3924744

More details:

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

3974-16-1 [RN]
4,6-Dichlor-5-phenylpyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-5-phenylpyrimidine [ACD/IUPAC Name]
4,6-Dichloro-5-phénylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4,6-dichloro-5-phenyl- [ACD/Index Name]
DS-10594
MFCD06253716

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 321.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 177.6±13.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 250.28
    ACD/KOC (pH 5.5): 1813.00
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 250.28
    ACD/KOC (pH 7.4): 1813.00
    Polar Surface Area: 26 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 165.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000342 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):  89.86
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -1.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4036
   Biowin2 (Non-Linear Model)     :   0.0817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1042
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3229
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 4.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  1.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  9.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8115 E-12 cm3/molecule-sec
      Half-Life =     5.904 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1852
      Log Koc:  3.268 

 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 = 1.605 (BCF = 40.25)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.00049 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.324  hours
    Half-Life from Model Lake :      162.1  hours   (6.752 days)

 Removal In Wastewater Treatment:
    Total removal:              22.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:               17.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.88            142          1000       
   Water     14.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 693 hr

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