ChemSpider 2D Image | 5-Bromo-4-chloro-6-methylpyrimidine | C5H4BrClN2

5-Bromo-4-chloro-6-methylpyrimidine

  • Molecular FormulaC5H4BrClN2
  • Average mass207.456 Da
  • Monoisotopic mass205.924637 Da
  • ChemSpider ID3292773

More details:

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

3438-55-9 [RN]
5-Brom-4-chlor-6-methylpyrimidin [German] [ACD/IUPAC Name]
5-Bromo-4-chloro-6-methylpyrimidine [ACD/IUPAC Name]
5-Bromo-4-chloro-6-méthylpyrimidine [French] [ACD/IUPAC Name]
MFCD00234032 [MDL number]
Pyrimidine, 5-bromo-4-chloro-6-methyl- [ACD/Index Name]
5-bromo-4-chloro-6-methyl-pyrimidine
5-溴-4-氯-6-甲基嘧啶 [Chinese]
GS-5807
MK-4965

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

AC1N2VZL [DBID]
AGN-PC-0L4XUH [DBID]
BR-28035 [DBID]
CCRIS 4693 [DBID]
CTK1C0720 [DBID]
MolPort-003-811-483 [DBID]
SCHEMBL856372 [DBID]
ST-4860 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 271.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.9±3.0 kJ/mol
    Flash Point: 117.8±25.9 °C
    Index of Refraction: 1.577
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.81
    ACD/KOC (pH 5.5): 251.10
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.81
    ACD/KOC (pH 7.4): 251.11
    Polar Surface Area: 26 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 120.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0323  (Modified Grain method)
    Subcooled liquid VP: 0.0627 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):  751.4
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4136.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -2.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4107
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.1477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0334
 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):  8.36 Pa (0.0627 mm Hg)
  Log Koa (Koawin est  ): 4.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  1.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  8.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1878 E-12 cm3/molecule-sec
      Half-Life =    56.948 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.4
      Log Koc:  1.900 

 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 = 0.857 (BCF = 7.193)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.52  hours
    Half-Life from Model Lake :      290.1  hours   (12.09 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                3.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.17            1.37e+003    1000       
   Water     28.8            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 663 hr

    Click to predict properties on the Chemicalize site


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