ChemSpider 2D Image | 2-({4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl}oxy)ethyl acetate | C23H23N3O5

2-({4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl}oxy)ethyl acetate

  • Molecular FormulaC23H23N3O5
  • Average mass421.446 Da
  • Monoisotopic mass421.163757 Da
  • ChemSpider ID13174140

More details:

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

183320-15-2 [RN]
2-({4-[(3-Ethinylphenyl)amino]-7-(2-methoxyethoxy)-6-chinazolinyl}oxy)ethyl-acetat [German] [ACD/IUPAC Name]
2-({4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl}oxy)ethyl acetate [ACD/IUPAC Name]
Acétate de 2-({4-[(3-éthynylphényl)amino]-7-(2-méthoxyéthoxy)-6-quinazolinyl}oxy)éthyle [French] [ACD/IUPAC Name]
Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-, 1-acetate
Ethanol, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-, acetate (ester) [ACD/Index Name]
2-((4-((3-ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)ethyl acetate
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl acetate
2-{[4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy}ethyl acetate
Desmethyl Erlotinib Acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.0±30.1 °C
    Index of Refraction: 1.616
    Molar Refractivity: 114.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 55.10
    ACD/KOC (pH 5.5): 503.80
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.93
    ACD/KOC (pH 7.4): 995.94
    Polar Surface Area: 92 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 328.4±5.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-009 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):  5.143
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -16.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4038
   Biowin2 (Non-Linear Model)     :   0.5656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1482  (months      )
   Biowin4 (Primary Survey Model) :   3.5048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.0361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 19.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  3.52E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.8108 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.432 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1125
      Log Koc:  3.051 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.682 (BCF = 48.03)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.724E+014  hours   (2.385E+013 days)
    Half-Life from Model Lake : 6.244E+015  hours   (2.602E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       7.41e-009       0.847        1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

    Click to predict properties on the Chemicalize site


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