ChemSpider 2D Image | 4-{[2-(5-Chloro-2-fluorophenyl)-5-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-N-[2-(methylamino)ethyl]nicotinamide | C23H25ClFN7O

4-{[2-(5-Chloro-2-fluorophenyl)-5-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-N-[2-(methylamino)ethyl]nicotinamide

  • Molecular FormulaC23H25ClFN7O
  • Average mass469.942 Da
  • Monoisotopic mass469.179321 Da
  • ChemSpider ID10126173

More details:

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

3-Pyridinecarboxamide, 4-[[2-(5-chloro-2-fluorophenyl)-5-(1-pyrrolidinyl)-4-pyrimidinyl]amino]-N-[2-(methylamino)ethyl]- [ACD/Index Name]
4-{[2-(5-Chlor-2-fluorphenyl)-5-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-N-[2-(methylamino)ethyl]nicotinamid [German] [ACD/IUPAC Name]
4-{[2-(5-Chloro-2-fluorophenyl)-5-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-N-[2-(methylamino)ethyl]nicotinamide [ACD/IUPAC Name]
4-{[2-(5-Chloro-2-fluorophényl)-5-(1-pyrrolidinyl)-4-pyrimidinyl]amino}-N-[2-(méthylamino)éthyl]nicotinamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 610.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.32
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 12.94
Polar Surface Area: 95 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 353.3±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-015  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  46.39
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3656.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.745E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -23.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6982
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8440
 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):  3.59E-010 Pa (2.69E-012 mm Hg)
  Log Koa (Koawin est  ): 24.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E+003 
       Octanol/air (Koa) model:  1.52E+012 
   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 = 138.7367 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.925 Hrs
   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    :  3.992E+005
      Log Koc:  5.601 

 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 = 0.545 (BCF = 3.505)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.692E+021  hours   (3.205E+020 days)
    Half-Life from Model Lake : 8.392E+022  hours   (3.496E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       6.88e-013       1.85         1000       
   Water     34.1            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 2.23e+003 hr

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