ChemSpider 2D Image | 4-(Bromomethyl)pyrimidine | C5H5BrN2

4-(Bromomethyl)pyrimidine

  • Molecular FormulaC5H5BrN2
  • Average mass173.011 Da
  • Monoisotopic mass171.963608 Da
  • ChemSpider ID558005

More details:

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

4-(Brommethyl)pyrimidin [German] [ACD/IUPAC Name]
4-(Bromomethyl)pyrimidine [ACD/IUPAC Name]
4-(Bromométhyl)pyrimidine [French] [ACD/IUPAC Name]
54198-78-6 [RN]
Pyrimidine, 4-(bromomethyl)- [ACD/Index Name]
181363-06-4 [RN]
4-(Bromomethyl)pyrimidine hydrobromide
4-(BROMOMETHYL)PYRIMIDINE|4-(BROMOMETHYL)PYRIMIDINE
4-Bromomethyl-pyrimidine
MFCD11113170 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 232.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 94.5±20.4 °C
    Index of Refraction: 1.580
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.74
    ACD/KOC (pH 5.5): 51.83
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.74
    ACD/KOC (pH 7.4): 51.83
    Polar Surface Area: 26 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 105.4±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.136  (Modified Grain method)
    Subcooled liquid VP: 0.164 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):  1.161e+004
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57470 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -4.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6190
   Biowin2 (Non-Linear Model)     :   0.0200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  21.9 Pa (0.164 mm Hg)
  Log Koa (Koawin est  ): 5.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-007 
       Octanol/air (Koa) model:  1.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  8.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4987 E-12 cm3/molecule-sec
      Half-Life =    21.447 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.13
      Log Koc:  1.749 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2077  hours   (86.55 days)
    Half-Life from Model Lake : 2.277E+004  hours   (948.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.19            515          1000       
   Water     39.5            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0768          3.24e+003    0          
     Persistence Time: 460 hr

    Click to predict properties on the Chemicalize site


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