ChemSpider 2D Image | 2-(3,4-Dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(1-piperidinyl)ethyl]-4-quinazolinamine | C26H34N4O4

2-(3,4-Dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(1-piperidinyl)ethyl]-4-quinazolinamine

  • Molecular FormulaC26H34N4O4
  • Average mass466.573 Da
  • Monoisotopic mass466.257996 Da
  • ChemSpider ID1436963

More details:

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

2-(3,4-Dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(1-piperidinyl)ethyl]-4-chinazolinamin [German] [ACD/IUPAC Name]
2-(3,4-Dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(1-piperidinyl)ethyl]-4-quinazolinamine [ACD/IUPAC Name]
2-(3,4-Diméthoxyphényl)-7-éthoxy-6-méthoxy-N-[2-(1-pipéridinyl)éthyl]-4-quinazolinamine [French] [ACD/IUPAC Name]
4-Quinazolinamine, 2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
2-(3,4-dimethoxyphenyl)-7-ethoxy-6-methoxy-N-(2-piperidin-1-ylethyl)quinazolin-4-amine
2-(3,4-Dimethoxyphenyl)-7-ethoxy-6-methoxy-N-[2-(piperidin-1-yl)ethyl]quinazolin-4-amine
799792-36-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 135.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.26
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 8.52
    ACD/KOC (pH 7.4): 62.27
    Polar Surface Area: 78 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 397.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-013  (Modified Grain method)
    Subcooled liquid VP: 8.45E-011 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):  2.257
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.501E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -17.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6140
   Biowin2 (Non-Linear Model)     :   0.7767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5458  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0867  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1521
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1221
 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):  1.13E-008 Pa (8.45E-011 mm Hg)
  Log Koa (Koawin est  ): 21.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  7.36E+008 
   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 = 281.2057 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.386 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    :  5.417E+006
      Log Koc:  6.734 

 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 = 2.656 (BCF = 453.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.763E+015  hours   (2.818E+014 days)
    Half-Life from Model Lake : 7.378E+016  hours   (3.074E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       5.62e-009       0.913        1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

    Click to predict properties on the Chemicalize site


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