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Search term: 72630-78-5 (Found by approved synonym)
ChemSpider 2D Image | 5-Chloro-2,4-difluoro-6-methylpyrimidine | C5H3ClF2N2

5-Chloro-2,4-difluoro-6-methylpyrimidine

  • Molecular FormulaC5H3ClF2N2
  • Average mass164.540 Da
  • Monoisotopic mass163.995285 Da
  • ChemSpider ID14166859

More details:

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

5-Chlor-2,4-difluor-6-methylpyrimidin [German] [ACD/IUPAC Name]
5-Chloro-2,4-difluoro-6-methylpyrimidine [ACD/IUPAC Name]
5-Chloro-2,4-difluoro-6-methyl-pyrimidine
5-Chloro-2,4-difluoro-6-méthylpyrimidine [French] [ACD/IUPAC Name]
72630-78-5 [RN]
MFCD00036058 [MDL number]
Pyrimidine, 5-chloro-2,4-difluoro-6-methyl- [ACD/Index Name]
3-methylpyridin-4-amine
5-Chloro-2,4-difluoro-6-methyl-1,3-diazine
5-Chloro-2,4-difluoro-6-methylpyrimidine; 5-Chloro-2,6-difluoro-4-methylpyrimidine
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 264.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.3±3.0 kJ/mol
    Flash Point: 114.0±30.1 °C
    Index of Refraction: 1.483
    Molar Refractivity: 32.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.39
    ACD/KOC (pH 5.5): 100.36
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.39
    ACD/KOC (pH 7.4): 100.36
    Polar Surface Area: 26 Å2
    Polarizability: 12.7±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 112.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3202
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4165.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.669E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -3.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0785
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3050
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0620
 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):  173 Pa (1.3 mm Hg)
  Log Koa (Koawin est  ): 5.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-008 
       Octanol/air (Koa) model:  6.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.25E-007 
       Mackay model           :  1.38E-006 
       Octanol/air (Koa) model:  5.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4111 E-12 cm3/molecule-sec
      Half-Life =    26.020 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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 = 0.480 (BCF = 3.022)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      232.4  hours   (9.683 days)
    Half-Life from Model Lake :       2643  hours   (110.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.84            624          1000       
   Water     43.2            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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