ChemSpider 2D Image | EGFR/ErbB2 Inhibitor | C23H21N3O3

EGFR/ErbB2 Inhibitor

  • Molecular FormulaC23H21N3O3
  • Average mass387.431 Da
  • Monoisotopic mass387.158295 Da
  • ChemSpider ID8018921

More details:

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

179248-61-4 [RN]
4-Quinazolinamine, 6,7-dimethoxy-N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
EGFR/ErbB2 Inhibitor
EGFR/ErbB-2 Inhibitor
N-(4-(Benzyloxy)phenyl)-6,7-dimethoxyquinazolin-4-amine
N-[4-(Benzyloxy)phenyl]-6,7-dimethoxy-4-chinazolinamin [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]-6,7-dimethoxy-4-quinazolinamine [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]-6,7-diméthoxy-4-quinazolinamine [French] [ACD/IUPAC Name]
N-[4-(benzyloxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
4-(4-Benzyloxyanilino)-6,7-dimethoxyquinazoline
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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: 560.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.8±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 684.47
    ACD/KOC (pH 5.5): 2656.67
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2185.21
    ACD/KOC (pH 7.4): 8481.63
    Polar Surface Area: 66 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 308.7±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  0.2602
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -13.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0557  (months      )
   Biowin4 (Primary Survey Model) :   3.4166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0312
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0011
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 18.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  4.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.9727 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.719 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.51E+005
      Log Koc:  5.179 

 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 = 3.040 (BCF = 1097)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+012  hours   (5.174E+010 days)
    Half-Life from Model Lake : 1.355E+013  hours   (5.645E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       1.01e-006       0.757        1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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