ChemSpider 2D Image | PDGF Receptor Tyrosine Kinase Inhibitor III | C27H27N5O4

PDGF Receptor Tyrosine Kinase Inhibitor III

  • Molecular FormulaC27H27N5O4
  • Average mass485.534 Da
  • Monoisotopic mass485.206299 Da
  • ChemSpider ID9082301

More details:

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

1-Piperazinecarboxamide, 4-(6,7-dimethoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)- [ACD/Index Name]
4-(6,7-Dimethoxy-4-chinazolinyl)-N-(4-phenoxyphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-(6,7-Dimethoxy-4-quinazolinyl)-N-(4-phenoxyphenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-(6,7-Diméthoxy-4-quinazolinyl)-N-(4-phénoxyphényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PDGF Receptor Tyrosine Kinase Inhibitor III
205254-94-0 [RN]
4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CHEMBL102346
N-(4-phenoxyphenyl)-4-(6,7-dimethoxyquinazoline-4-yl)piperazine-1-carboxamide
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  • Miscellaneous

    • Chemical Class:

      An N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen a t position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. ChEBI CHEBI:143127

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

Density: 1.3±0.1 g/cm3
Boiling Point: 713.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.4±32.9 °C
Index of Refraction: 1.665
Molar Refractivity: 137.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.60
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 3.06
ACD/KOC (pH 7.4): 21.18
Polar Surface Area: 89 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 370.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.05416
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23728 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -18.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.9195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7190  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0532
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2709
 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):  1.4E-010 Pa (1.05E-012 mm Hg)
  Log Koa (Koawin est  ): 23.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+004 
       Octanol/air (Koa) model:  1.91E+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 = 281.0259 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.404 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    :  3.593E+005
      Log Koc:  5.555 

 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 = 3.099 (BCF = 1257)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.832E+017  hours   (2.013E+016 days)
    Half-Life from Model Lake : 5.271E+018  hours   (2.196E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       7.18e-009       0.913        1000       
   Water     3.02            4.32e+003    1000       
   Soil      84.5            8.64e+003    1000       
   Sediment  12.5            3.89e+004    0          
     Persistence Time: 9.3e+003 hr

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