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ChemSpider 2D Image | Imatinib | C29H31N7O

Imatinib

  • Molecular FormulaC29H31N7O
  • Average mass493.603 Da
  • Monoisotopic mass493.259003 Da
  • ChemSpider ID5101

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

Imatinib [Wiki]
4-[(4-Methyl-1-piperazinyl)methyl]-N-(4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)benzamid [German] [ACD/IUPAC Name]
4-[(4-Methyl-1-piperazinyl)methyl]-N-(4-methyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phenyl)benzamide [ACD/IUPAC Name]
4-[(4-Méthyl-1-pipérazinyl)méthyl]-N-(4-méthyl-3-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}phényl)benzamide [French] [ACD/IUPAC Name]
4-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
Benzamide, 4-((4-methyl)-1-piperazinyl)methyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-
Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- [ACD/Index Name]
Benzamide, 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]- (9CI)
imatinib [French] [INN]
imatinib [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGP 57148 [DBID]
nchembio.83-comp14 [DBID]
STI 571 [DBID]
STI-571 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 147.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 10.55
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 53.82
ACD/KOC (pH 7.4): 465.27
Polar Surface Area: 86 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 393.0±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-017  (Modified Grain method)
    Subcooled liquid VP: 6.31E-014 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):  2.103
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.121E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -21.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0215
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5693  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8187
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6976
 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):  8.41E-012 Pa (6.31E-014 mm Hg)
  Log Koa (Koawin est  ): 24.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+005 
       Octanol/air (Koa) model:  7.62E+011 
   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 = 384.8231 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.012 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    :  3.334E+006
      Log Koc:  6.523 

 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 = 1.620 (BCF = 41.69)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+020  hours   (6.716E+018 days)
    Half-Life from Model Lake : 1.758E+021  hours   (7.327E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       5.89e-010       0.667        1000       
   Water     6.78            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.196           3.89e+004    0          
     Persistence Time: 6.52e+003 hr




                    

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