ChemSpider 2D Image | 5-Bromo-N-methyl-2-pyrimidinamine | C5H6BrN3

5-Bromo-N-methyl-2-pyrimidinamine

  • Molecular FormulaC5H6BrN3
  • Average mass188.025 Da
  • Monoisotopic mass186.974503 Da
  • ChemSpider ID10368151

More details:

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

2-Pyrimidinamine, 5-bromo-N-methyl- [ACD/Index Name]
31402-54-7 [RN]
5-Brom-N-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
5-Bromo-N-methyl-2-pyrimidinamine [ACD/IUPAC Name]
5-Bromo-N-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
5-Bromo-N-methylpyrimidin-2-amine
T6N CNJ BM1 EE [WLN]
(5-bromopyrimidin-2-yl)methylamine
[31402-54-7] [RN]
5-Bromo-2-(methylamino)pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
OT-8102 [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: 283.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 125.2±25.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 39.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.49
    ACD/BCF (pH 5.5): 7.98
    ACD/KOC (pH 5.5): 153.90
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 7.98
    ACD/KOC (pH 7.4): 153.96
    Polar Surface Area: 38 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 111.5±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0229  (Modified Grain method)
    Subcooled liquid VP: 0.0494 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):  3772
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.502E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -3.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3139
   Biowin2 (Non-Linear Model)     :   0.0375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3146  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1787
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2878
 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):  6.59 Pa (0.0494 mm Hg)
  Log Koa (Koawin est  ): 5.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-007 
       Octanol/air (Koa) model:  3.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-005 
       Mackay model           :  3.64E-005 
       Octanol/air (Koa) model:  3.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5020 E-12 cm3/molecule-sec
      Half-Life =     7.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.64E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.41
      Log Koc:  1.057 

 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 = 0.314 (BCF = 2.061)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      252.3  hours   (10.51 days)
    Half-Life from Model Lake :       2867  hours   (119.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.76            171          1000       
   Water     43.4            900          1000       
   Soil      52.8            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 667 hr

    Click to predict properties on the Chemicalize site


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