ChemSpider 2D Image | 4-Methyl-2-(trifluoromethyl)pyrimidine | C6H5F3N2

4-Methyl-2-(trifluoromethyl)pyrimidine

  • Molecular FormulaC6H5F3N2
  • Average mass162.113 Da
  • Monoisotopic mass162.040482 Da
  • ChemSpider ID19746798

More details:

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

1017464-05-9 [RN]
4-Methyl-2-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
4-Methyl-2-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
4-Méthyl-2-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4-methyl-2-(trifluoromethyl)- [ACD/Index Name]
2-HYDROXY-3-AMINO-5-PICOLINE
3-amino-5-methylpyridin-2-ol;3-Amino-5-methylpyridin-2(1H)-one
ACN-000514
AGN-PC-034K2L
AJ-60188
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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: 102.1±40.0 °C at 760 mmHg
    Vapour Pressure: 39.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 32.7±3.0 kJ/mol
    Flash Point: 15.6±27.3 °C
    Index of Refraction: 1.427
    Molar Refractivity: 32.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.94
    ACD/KOC (pH 5.5): 92.86
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 92.86
    Polar Surface Area: 26 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 28.5±3.0 dyne/cm
    Molar Volume: 125.7±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3863
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6109.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -2.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2046
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3399
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  417 Pa (3.13 mm Hg)
  Log Koa (Koawin est  ): 4.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-009 
       Octanol/air (Koa) model:  6.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-007 
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  4.83E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2269 E-12 cm3/molecule-sec
      Half-Life =    47.147 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.17E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.3
      Log Koc:  2.317 

 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 = 0.417 (BCF = 2.611)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.92  hours   (1.163 days)
    Half-Life from Model Lake :      411.4  hours   (17.14 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                1.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.31            1.13e+003    1000       
   Water     40.6            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 590 hr

    Click to predict properties on the Chemicalize site


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