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Search term: 2344-17-4 (Found by approved synonym)
ChemSpider 2D Image | 4,6-Dichloro-2-(trifluoromethyl)-5-pyrimidinamine | C5H2Cl2F3N3

4,6-Dichloro-2-(trifluoromethyl)-5-pyrimidinamine

  • Molecular FormulaC5H2Cl2F3N3
  • Average mass231.991 Da
  • Monoisotopic mass230.957794 Da
  • ChemSpider ID214163

More details:

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

2344-17-4 [RN]
4,6-Dichlor-2-(trifluormethyl)-5-pyrimidinamin [German] [ACD/IUPAC Name]
4,6-Dichloro-2-(trifluoromethyl)-5-pyrimidinamine [ACD/IUPAC Name]
4,6-Dichloro-2-(trifluorométhyl)-5-pyrimidinamine [French] [ACD/IUPAC Name]
5-Pyrimidinamine, 4,6-dichloro-2-(trifluoromethyl)- [ACD/Index Name]
[2344-17-4] [RN]
2-Iodo-1-trityl-1H-imidazole [ACD/IUPAC Name]
4,6-dichloro-2-(trifluoromethyl)pyrimidin-5-amine
4,6-Dichloro-2-(Trifluoromethyl)pyrimidin-5-Amine (en)
4,6-Dichloro-2-trifluoromethylpyrimidin-5-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC56143 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 201.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 75.7±27.3 °C
    Index of Refraction: 1.523
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.55
    ACD/BCF (pH 5.5): 8.89
    ACD/KOC (pH 5.5): 166.25
    ACD/LogD (pH 7.4): 1.55
    ACD/BCF (pH 7.4): 8.89
    ACD/KOC (pH 7.4): 166.25
    Polar Surface Area: 52 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 135.6±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00273  (Modified Grain method)
    Subcooled liquid VP: 0.0111 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):  2419
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1163.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.445E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -3.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4819
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7996  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0713
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2463
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 4.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  5.83E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  4.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2176 E-12 cm3/molecule-sec
      Half-Life =    49.160 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.69
      Log Koc:  1.976 

 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 = 0.282 (BCF = 1.914)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.05  hours   (1.961 days)
    Half-Life from Model Lake :        641  hours   (26.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.36            1.18e+003    1000       
   Water     48.3            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 858 hr

    Click to predict properties on the Chemicalize site


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