ChemSpider 2D Image | 4-[6-({5-[(2-Chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methyl-4-pyrimidinyl]-1-(2-hydroxyethyl)piperazin-1-ium | C22H27ClN7O2S

4-[6-({5-[(2-Chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methyl-4-pyrimidinyl]-1-(2-hydroxyethyl)piperazin-1-ium

  • Molecular FormulaC22H27ClN7O2S
  • Average mass489.013 Da
  • Monoisotopic mass488.162994 Da
  • ChemSpider ID21235074

  • Charge - Charge

More details:

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

4-[6-({5-[(2-Chlor-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methyl-4-pyrimidinyl]-1-(2-hydroxyethyl)piperazin-1-ium [German] [ACD/IUPAC Name]
4-[6-({5-[(2-Chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methyl-4-pyrimidinyl]-1-(2-hydroxyethyl)piperazin-1-ium [ACD/IUPAC Name]
4-[6-({5-[(2-Chloro-6-méthylphényl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-méthyl-4-pyrimidinyl]-1-(2-hydroxyéthyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-, conjugate monoacid [ACD/Index Name]
4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]-1-(2-hydroxyethyl)piperazin-1-ium
Dasatinib [INN] [USAN] [Wiki]
dasatinib cation
dasatinib(1+)
  • Miscellaneous

    • Chemical Class:

      A tertiary ammonium ion that is the conjugate acid of dasatinib, resulting from the protonation of the piperazine tertiary amino group. Major microspecies at pH 7.3. ChEBI CHEBI:190514

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

Density:
Boiling Point: 730.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.8±3.0 kJ/mol
Flash Point: 395.3±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.56
Polar Surface Area: 139 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-019  (Modified Grain method)
    Subcooled liquid VP: 2.29E-016 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):  88.51
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4342e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.879E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -23.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0434
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2799  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2863  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5097
 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):  3.05E-014 Pa (2.29E-016 mm Hg)
  Log Koa (Koawin est  ): 25.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+007 
       Octanol/air (Koa) model:  2.35E+013 
   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 = 323.9930 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.769 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    :  4879
      Log Koc:  3.688 

 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 = 0.447 (BCF = 2.797)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.369E+022  hours   (9.87E+020 days)
    Half-Life from Model Lake : 2.584E+023  hours   (1.077E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       1.51e-009       0.792        1000       
   Water     15.4            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.06e+003 hr

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