ChemSpider 2D Image | 4-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5-pyrimidinyl]ethynyl}-2-pyrimidinamine | C23H16ClFN6O

4-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5-pyrimidinyl]ethynyl}-2-pyrimidinamine

  • Molecular FormulaC23H16ClFN6O
  • Average mass446.864 Da
  • Monoisotopic mass446.105804 Da
  • ChemSpider ID9815630

More details:

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

2-Pyrimidinamine, 4-[2-[4-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]amino]-5-pyrimidinyl]ethynyl]- [ACD/Index Name]
4-{[4-({3-Chlor-4-[(3-fluorbenzyl)oxy]phenyl}amino)-5-pyrimidinyl]ethinyl}-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)-5-pyrimidinyl]ethynyl}-2-pyrimidinamine [ACD/IUPAC Name]
4-{[4-({3-Chloro-4-[(3-fluorobenzyl)oxy]phényl}amino)-5-pyrimidinyl]éthynyl}-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-{[4-({3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}amino)pyrimidin-5-yl]ethynyl}pyrimidin-2-amine
CHEMBL381604
GW799251X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL381604/
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(2-aminopyrimidin-4-yl)ethynyl)pyrimidin-4-amine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 685.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.2±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 117.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1320.65
ACD/KOC (pH 5.5): 5929.78
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1346.44
ACD/KOC (pH 7.4): 6045.61
Polar Surface Area: 99 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 304.0±5.0 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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-013  (Modified Grain method)
    Subcooled liquid VP: 9.24E-011 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):  1.479
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03393 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7932
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2701  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6792
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0009
 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):  1.23E-008 Pa (9.24E-011 mm Hg)
  Log Koa (Koawin est  ): 18.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  244 
       Octanol/air (Koa) model:  1.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3752 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.538E+005
      Log Koc:  5.549 

 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 = 2.026 (BCF = 106.1)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.154E+013  hours   (2.981E+012 days)
    Half-Life from Model Lake : 7.805E+014  hours   (3.252E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       5.22e-007       1.85         1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.574           3.89e+004    0          
     Persistence Time: 7.64e+003 hr

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