ChemSpider 2D Image | 4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-pyrimidinamine | C17H13ClFN3O

4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-pyrimidinamine

  • Molecular FormulaC17H13ClFN3O
  • Average mass329.756 Da
  • Monoisotopic mass329.073120 Da
  • ChemSpider ID2678167

More details:

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

2-Pyrimidinamine, 4-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]- [ACD/Index Name]
4-{3-[(2-Chlor-6-fluorbenzyl)oxy]phenyl}-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phenyl}-2-pyrimidinamine [ACD/IUPAC Name]
4-{3-[(2-Chloro-6-fluorobenzyl)oxy]phényl}-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-(3-((2-CHLORO-6-FLUOROBENZYL)OXY)PHENYL)-2-PYRIMIDINAMINE
4-{3-[(2-chloro-6-fluorobenzyl)oxy]phenyl}-2-pyrimidinylamine
4-{3-[(2-chloro-6-fluorophenyl)methoxy]phenyl}pyrimidin-2-amine
478039-82-6 [RN]
MFCD02571896 [MDL number]

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

Bionet2_001377 [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: 535.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.6±32.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 87.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 632.24
    ACD/KOC (pH 5.5): 3504.15
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 641.87
    ACD/KOC (pH 7.4): 3557.55
    Polar Surface Area: 61 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 244.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  1.822
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.645E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5037
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1896
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5322
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 11.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  0.0986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2074 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.435E+004
      Log Koc:  4.157 

 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 = 2.594 (BCF = 392.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.165E+005  hours   (3.819E+004 days)
    Half-Life from Model Lake : 9.999E+006  hours   (4.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00791         3.82         1000       
   Water     4.28            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  3.79            3.89e+004    0          
     Persistence Time: 7.14e+003 hr

    Click to predict properties on the Chemicalize site


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