ChemSpider 2D Image | 2-Chloro-4-methyl-6-(trifluoromethyl)pyrimidine | C6H4ClF3N2

2-Chloro-4-methyl-6-(trifluoromethyl)pyrimidine

  • Molecular FormulaC6H4ClF3N2
  • Average mass196.558 Da
  • Monoisotopic mass196.001511 Da
  • ChemSpider ID14666138

More details:

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

241164-09-0 [RN]
2-Chlor-4-methyl-6-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
2-Chloro-4-methyl-6-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
2-Chloro-4-méthyl-6-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-chloro-4-methyl-6-(trifluoromethyl)- [ACD/Index Name]
[241164-09-0] [RN]
2-chloro-6-methyl-4-(trifluoromethyl)pyrimidine
4-Fluoro-1-methyl-4-piperidinemethanol
AGN-PC-02KX0W
AJ-82305
More...

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: 1.4±0.1 g/cm3
    Boiling Point: 216.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±3.0 kJ/mol
    Flash Point: 84.8±25.9 °C
    Index of Refraction: 1.452
    Molar Refractivity: 37.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.22
    ACD/KOC (pH 5.5): 360.65
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.22
    ACD/KOC (pH 7.4): 360.65
    Polar Surface Area: 26 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 137.6±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.607  (Modified Grain method)
    Subcooled liquid VP: 0.608 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):  740.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -3.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0058
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   3.0559  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0334
 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):  81.1 Pa (0.608 mm Hg)
  Log Koa (Koawin est  ): 5.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-008 
       Octanol/air (Koa) model:  3.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.34E-006 
       Mackay model           :  2.96E-006 
       Octanol/air (Koa) model:  2.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1999 E-12 cm3/molecule-sec
      Half-Life =    53.502 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  335.7
      Log Koc:  2.526 

 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 = 0.913 (BCF = 8.187)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.09  hours   (1.712 days)
    Half-Life from Model Lake :      565.8  hours   (23.57 days)

 Removal In Wastewater Treatment:
    Total removal:               3.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.01            1.28e+003    1000       
   Water     27.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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