ChemSpider 2D Image | 2-Bromo-4-methylpyrimidine | C5H5BrN2

2-Bromo-4-methylpyrimidine

  • Molecular FormulaC5H5BrN2
  • Average mass173.011 Da
  • Monoisotopic mass171.963608 Da
  • ChemSpider ID9118155

More details:






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

130645-48-6 [RN]
2-Brom-4-methylpyrimidin [German] [ACD/IUPAC Name]
2-Bromo-4-methylpyrimidine [ACD/IUPAC Name]
2-Bromo-4-méthylpyrimidine [French] [ACD/IUPAC Name]
MFCD04037883 [MDL number]
Pyrimidine, 2-bromo-4-methyl- [ACD/Index Name]
[130645-48-6]
100243-39-8 [RN]
128740-12-5 [RN]
2-bromo-4-methlypyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 265.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 114.0±25.4 °C
Index of Refraction: 1.558
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.45
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.45
Polar Surface Area: 26 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 108.3±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.253  (Modified Grain method)
    Subcooled liquid VP: 0.292 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):  3964
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6095
   Biowin2 (Non-Linear Model)     :   0.3661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4221
   Biowin6 (MITI Non-Linear Model):   0.3967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  38.9 Pa (0.292 mm Hg)
  Log Koa (Koawin est  ): 5.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-008 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-006 
       Mackay model           :  6.16E-006 
       Octanol/air (Koa) model:  9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5140 E-12 cm3/molecule-sec
      Half-Life =    20.810 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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 = 0.361 (BCF = 2.294)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        603  hours   (25.12 days)
    Half-Life from Model Lake :       6688  hours   (278.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.67            499          1000       
   Water     41.2            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0981          8.1e+003     0          
     Persistence Time: 736 hr




                    

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