ChemSpider 2D Image | 5-Bromo-2,4-dichloropyrimidine | C4HBrCl2N2


  • Molecular FormulaC4HBrCl2N2
  • Average mass227.874 Da
  • Monoisotopic mass225.870010 Da
  • ChemSpider ID255845

More details:

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

36082-50-5 [RN]
5-Brom-2,4-dichlorpyrimidin [German] [ACD/IUPAC Name]
5-Bromo-2,4-dichloropyrimidine [ACD/IUPAC Name]
5-Bromo-2,4-dichloropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 5-bromo-2,4-dichloro- [ACD/Index Name]
465515-31-5 [RN]
62123-73-3 [RN]

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

AF-399/25108039 [DBID]
MFCD00127818 [DBID]
NSC152517 [DBID]
ZINC01559999 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colorless liquid Novochemy [NC-02400]
      Light-yellow Powder Novochemy [NC-02400]
    • Safety:

      20/21/36/37/39 Novochemy [NC-02400]
      20-26-36/37/39-45 Alfa Aesar B25365
      20-26-36/37/39-45-60 Alfa Aesar B25365
      25-34 Alfa Aesar B25365
      25-34-43 Alfa Aesar B25365
      36/37/38 Novochemy [NC-02400]
      8 Alfa Aesar B25365
      Corrosive/Toxic/Lachrymatory/Light Sensitive/Keep Cold SynQuest 3H32-D-X8, 60782
      Danger Alfa Aesar B25365
      Danger Biosynth W-202499
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B25365
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar B25365
      GHS02; GHS07; GHS09 Novochemy [NC-02400]
      GHS05; GHS06 Biosynth W-202499
      H301; H311; H331; H314 Biosynth W-202499
      H301-H314-H317 Alfa Aesar B25365
      H304; H403 Novochemy [NC-02400]
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B25365
      P261; P280; P301+P310; P305+P351+P338; P310 Biosynth W-202499
      P301+P310; P337+P313 Novochemy [NC-02400]
      R22 Novochemy [NC-02400]
      R23/24/25,R34,R41 SynQuest 3H32-D-X8
      S22,S24/25,S26,S36/37/39,S45 SynQuest 3H32-D-X8
      T Abblis Chemicals AB1001712
      Warning Novochemy [NC-02400]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 287.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 127.7±21.8 °C
Index of Refraction: 1.605
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 25.10
ACD/KOC (pH 5.5): 349.52
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 25.10
ACD/KOC (pH 7.4): 349.52
Polar Surface Area: 26 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 116.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Modified Grain method)
    Subcooled liquid VP: 0.0358 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):  484.1
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -2.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1639
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1464  (months      )
   Biowin4 (Primary Survey Model) :   3.0348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2216
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  4.77 Pa (0.0358 mm Hg)
  Log Koa (Koawin est  ): 4.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.27E-005 
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0123 E-12 cm3/molecule-sec
      Half-Life =   866.589 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.78
      Log Koc:  1.891 

 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 = 0.932 (BCF = 8.546)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.47  hours
    Half-Life from Model Lake :      382.6  hours   (15.94 days)

 Removal In Wastewater Treatment:
    Total removal:               4.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                2.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.15            2.08e+004    1000       
   Water     26.5            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 931 hr


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