ChemSpider 2D Image | 5-(Bromomethyl)-4,6-dichloro-2-methylpyrimidine | C6H5BrCl2N2

5-(Bromomethyl)-4,6-dichloro-2-methylpyrimidine

  • Molecular FormulaC6H5BrCl2N2
  • Average mass255.927 Da
  • Monoisotopic mass253.901306 Da
  • ChemSpider ID207151

More details:

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

1780-34-3 [RN]
5-(Brommethyl)-4,6-dichlor-2-methylpyrimidin [German] [ACD/IUPAC Name]
5-(Bromomethyl)-4,6-dichloro-2-methylpyrimidine [ACD/IUPAC Name]
5-(Bromométhyl)-4,6-dichloro-2-méthylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 5-(bromomethyl)-4,6-dichloro-2-methyl- [ACD/Index Name]
MFCD22987944
Pyrimidine,5-(bromomethyl)-4,6-dichloro-2-methyl-

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 295.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 132.2±25.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 54.35
    ACD/KOC (pH 5.5): 607.69
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.35
    ACD/KOC (pH 7.4): 607.69
    Polar Surface Area: 26 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 145.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000832  (Modified Grain method)
    Subcooled liquid VP: 0.00381 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):  115.6
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -1.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2694
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1745  (months      )
   Biowin4 (Primary Survey Model) :   3.1147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0456
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0115
 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):  0.508 Pa (0.00381 mm Hg)
  Log Koa (Koawin est  ): 4.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-006 
       Octanol/air (Koa) model:  3.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  2.51E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5904 E-12 cm3/molecule-sec
      Half-Life =    18.116 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.5
      Log Koc:  2.395 

 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 = 1.354 (BCF = 22.59)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.000895 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.679  hours
    Half-Life from Model Lake :      163.4  hours   (6.807 days)

 Removal In Wastewater Treatment:
    Total removal:              29.80  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:               26.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.5            435          1000       
   Water     21.1            1.44e+003    1000       
   Soil      65.2            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 492 hr

    Click to predict properties on the Chemicalize site


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