ChemSpider 2D Image | N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[2-(4-piperidinyl)ethoxy]-4-quinazolinamine | C22H24BrFN4O2

N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[2-(4-piperidinyl)ethoxy]-4-quinazolinamine

  • Molecular FormulaC22H24BrFN4O2
  • Average mass475.354 Da
  • Monoisotopic mass474.106659 Da
  • ChemSpider ID4486216

More details:






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

4-Quinazolinamine, N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(4-piperidinyl)ethoxy]- [ACD/Index Name]
N-(4-Brom-2-fluorphenyl)-6-methoxy-7-[2-(4-piperidinyl)ethoxy]-4-chinazolinamin [German] [ACD/IUPAC Name]
N-(4-Bromo-2-fluorophenyl)-6-methoxy-7-[2-(4-piperidinyl)ethoxy]-4-quinazolinamine [ACD/IUPAC Name]
N-(4-Bromo-2-fluorophényl)-6-méthoxy-7-[2-(4-pipéridinyl)éthoxy]-4-quinazolinamine [French] [ACD/IUPAC Name]
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(piperidin-4-yl)ethoxy]quinazolin-4-amine
(4-Bromo-2-fluoro-phenyl)-[6-methoxy-7-(2-piperidin-4-yl-ethoxy)-quinazolin-4-yl]-amine
413599-48-1 [RN]
4-Anilinoquinazoline 28

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 290.1±30.1 °C
Index of Refraction: 1.623
Molar Refractivity: 119.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 4.23
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 14.28
Polar Surface Area: 68 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 339.5±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-012  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.4
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -14.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2152
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3790  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1110  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0120
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0508
 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):  1.48E-007 Pa (1.11E-009 mm Hg)
  Log Koa (Koawin est  ): 19.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.3 
       Octanol/air (Koa) model:  2.39E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.8407 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.306 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+005
      Log Koc:  5.129 

 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 = 3.284 (BCF = 1922)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.441E+013  hours   (1.434E+012 days)
    Half-Life from Model Lake : 3.754E+014  hours   (1.564E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       6.44e-008       0.81         1000       
   Water     2.6             4.32e+003    1000       
   Soil      79.1            8.64e+003    1000       
   Sediment  18.3            3.89e+004    0          
     Persistence Time: 9.95e+003 hr




                    

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