ChemSpider 2D Image | 2-Chloro-4-[(5-fluoro-4-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-2-pyrimidinyl)amino]benzamide | C23H25ClFN7O

2-Chloro-4-[(5-fluoro-4-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-2-pyrimidinyl)amino]benzamide

  • Molecular FormulaC23H25ClFN7O
  • Average mass469.942 Da
  • Monoisotopic mass469.179321 Da
  • ChemSpider ID13078270

More details:

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

2-Chlor-4-[(5-fluor-4-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-2-pyrimidinyl)amino]benzamid [German] [ACD/IUPAC Name]
2-Chloro-4-[(5-fluoro-4-{[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino}-2-pyrimidinyl)amino]benzamide [ACD/IUPAC Name]
2-Chloro-4-[(5-fluoro-4-{[3-méthyl-4-(4-méthyl-1-pipérazinyl)phényl]amino}-2-pyrimidinyl)amino]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-4-[[5-fluoro-4-[[3-methyl-4-(4-methyl-1-piperazinyl)phenyl]amino]-2-pyrimidinyl]amino]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.2±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 128.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 15.70
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 95.82
ACD/KOC (pH 7.4): 699.62
Polar Surface Area: 99 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 65.7±3.0 dyne/cm
Molar Volume: 342.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-015  (Modified Grain method)
    Subcooled liquid VP: 5.9E-012 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):  11.91
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.813E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -19.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0818
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6385  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3620  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8425
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.4388
 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):  7.87E-010 Pa (5.9E-012 mm Hg)
  Log Koa (Koawin est  ): 21.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E+003 
       Octanol/air (Koa) model:  1.72E+009 
   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 = 312.1369 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.672 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.879E+005
      Log Koc:  5.459 

 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 = 1.077 (BCF = 11.94)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+018  hours   (7.417E+016 days)
    Half-Life from Model Lake : 1.942E+019  hours   (8.091E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       7.3e-010        0.822        1000       
   Water     15.8            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 3.99e+003 hr

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