ChemSpider 2D Image | 2-Chloro-4-ethyl-5-fluoropyrimidine | C6H6ClFN2

2-Chloro-4-ethyl-5-fluoropyrimidine

  • Molecular FormulaC6H6ClFN2
  • Average mass160.577 Da
  • Monoisotopic mass160.020355 Da
  • ChemSpider ID13938121

More details:

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

137234-90-3 [RN]
2-Chlor-4-ethyl-5-fluorpyrimidin [German] [ACD/IUPAC Name]
2-Chloro-4-ethyl-5-fluoropyrimidine [ACD/IUPAC Name]
2-Chloro-4-éthyl-5-fluoropyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-chloro-4-ethyl-5-fluoro- [ACD/Index Name]
2-Chloro-4-Ethyl-5-Fluoropyrimidine (en)
2-chloro-5-fluoro-4-ethylpyrimidine
2-Chloro-5-fluoro-6-ethylpyrimidine
MFCD16659066
Pyrimidine,2-chloro-4-ethyl-5-fluoro-

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 249.2±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 104.5±21.8 °C
    Index of Refraction: 1.502
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.82
    ACD/KOC (pH 5.5): 122.79
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.82
    ACD/KOC (pH 7.4): 122.79
    Polar Surface Area: 26 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 124.9±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  197.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.354  (Modified Grain method)
    Subcooled liquid VP: 0.379 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):  1885
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4757.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.968E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2666
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1559  (months      )
   Biowin4 (Primary Survey Model) :   3.3957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1370
 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):  50.5 Pa (0.379 mm Hg)
  Log Koa (Koawin est  ): 5.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-008 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.75E-006 
       Octanol/air (Koa) model:  8.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2038 E-12 cm3/molecule-sec
      Half-Life =     8.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.45E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.3
      Log Koc:  2.177 

 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 = 0.704 (BCF = 5.059)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      201.8  hours   (8.409 days)
    Half-Life from Model Lake :       2308  hours   (96.16 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.73            213          1000       
   Water     34.3            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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