ChemSpider 2D Image | 4-Chloro-N-methyl-2-pyrimidinamine | C5H6ClN3

4-Chloro-N-methyl-2-pyrimidinamine

  • Molecular FormulaC5H6ClN3
  • Average mass143.574 Da
  • Monoisotopic mass143.025024 Da
  • ChemSpider ID10465188

More details:

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

22404-46-2 [RN]
2-Pyrimidinamine, 4-chloro-N-methyl- [ACD/Index Name]
4-Chlor-N-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-Chloro-N-methyl-2-pyrimidinamine [ACD/IUPAC Name]
4-Chloro-N-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-chloro-N-methylpyrimidin-2-amine
(4-chloropyrimidin-2-yl)methylamine
(4-Chloro-pyrimidin-2-yl)-methylamine
(4-Chloro-pyrimidin-2-yl)-methyl-amine
[22404-46-2] [RN]
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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, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 258.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±3.0 kJ/mol
    Flash Point: 110.3±25.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.59
    ACD/KOC (pH 5.5): 118.78
    ACD/LogD (pH 7.4): 1.29
    ACD/BCF (pH 7.4): 5.68
    ACD/KOC (pH 7.4): 120.59
    Polar Surface Area: 38 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 107.3±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0859  (Modified Grain method)
    Subcooled liquid VP: 0.13 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):  9833
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -1.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2630
   Biowin2 (Non-Linear Model)     :   0.0496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1503
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1144
 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):  17.3 Pa (0.13 mm Hg)
  Log Koa (Koawin est  ): 2.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-007 
       Octanol/air (Koa) model:  1.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-006 
       Mackay model           :  1.38E-005 
       Octanol/air (Koa) model:  1.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8045 E-12 cm3/molecule-sec
      Half-Life =     2.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-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 = 0.125 (BCF = 1.334)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000376 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.089  hours
    Half-Life from Model Lake :      134.2  hours   (5.59 days)

 Removal In Wastewater Treatment:
    Total removal:              16.23  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               14.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.2            53.4         1000       
   Water     52.8            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 220 hr

    Click to predict properties on the Chemicalize site


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