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Search term: 105806-13-1 (Found by approved synonym)
ChemSpider 2D Image | 4,6-Dichloro-5-fluoro-2-methylpyrimidine | C5H3Cl2FN2

4,6-Dichloro-5-fluoro-2-methylpyrimidine

  • Molecular FormulaC5H3Cl2FN2
  • Average mass180.995 Da
  • Monoisotopic mass179.965729 Da
  • ChemSpider ID14885261

More details:

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105806-13-1 [RN]
4,6-Dichlor-5-fluor-2-methylpyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-5-fluoro-2-methylpyrimidine [ACD/IUPAC Name]
4,6-Dichloro-5-fluoro-2-méthylpyrimidine [French] [ACD/IUPAC Name]
[105806-13-1] [RN]
2-Methyl-4,6-dichloro-5-fluoropyrimidine
4,6-dichloro-5-fluoro-2-methyl-pyrimidine
4,6-Dichloro-5-Fluoro-2-Methylpyrimidine (en)
ACMC-209ype
AGN-PC-00NQXV
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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: 1.5±0.1 g/cm3
    Boiling Point: 220.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 87.1±25.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 37.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.83
    ACD/KOC (pH 5.5): 204.01
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.83
    ACD/KOC (pH 7.4): 204.01
    Polar Surface Area: 26 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 120.3±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Modified Grain method)
    Subcooled liquid VP: 0.209 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):  1116
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.158E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -0.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4588
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9042  (months      )
   Biowin4 (Primary Survey Model) :   3.2009  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2449
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3402
 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):  27.9 Pa (0.209 mm Hg)
  Log Koa (Koawin est  ): 2.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  6.98E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-006 
       Mackay model           :  8.61E-006 
       Octanol/air (Koa) model:  5.59E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2363 E-12 cm3/molecule-sec
      Half-Life =    45.266 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-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 = 0.822 (BCF = 6.641)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00822 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.469  hours
    Half-Life from Model Lake :      128.8  hours   (5.368 days)

 Removal In Wastewater Treatment:
    Total removal:              76.47  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.87  percent
    Total to Air:               75.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       45.1            1.09e+003    1000       
   Water     47.6            1.44e+003    1000       
   Soil      7.08            2.88e+003    1000       
   Sediment  0.184           1.3e+004     0          
     Persistence Time: 181 hr

    Click to predict properties on the Chemicalize site


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