ChemSpider 2D Image | 2-(4-Chlorophenyl)-3-{2-[2-(4-ethylphenoxy)ethoxy]ethyl}-4(3H)-quinazolinone | C26H25ClN2O3

2-(4-Chlorophenyl)-3-{2-[2-(4-ethylphenoxy)ethoxy]ethyl}-4(3H)-quinazolinone

  • Molecular FormulaC26H25ClN2O3
  • Average mass448.941 Da
  • Monoisotopic mass448.155365 Da
  • ChemSpider ID2186256

More details:

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

2-(4-Chlorophenyl)-3-{2-[2-(4-ethylphenoxy)ethoxy]ethyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-Chlorophényl)-3-{2-[2-(4-éthylphénoxy)éthoxy]éthyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-chlorophenyl)-3-{2-[2-(4-ethylphenoxy)ethoxy]ethyl}quinazolin-4(3H)-one
2-(4-Chlorphenyl)-3-{2-[2-(4-ethylphenoxy)ethoxy]ethyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 2-(4-chlorophenyl)-3-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]- [ACD/Index Name]
2-(4-chlorophenyl)-3-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]quinazolin-4-one
2-(4-CHLOROPHENYL)-3-{2-[2-(4-ETHYLPHENOXY)ETHOXY]ETHYL}QUINAZOLIN-4-ONE
381711-60-0 [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: 609.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.4±34.3 °C
    Index of Refraction: 1.602
    Molar Refractivity: 127.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.65
    ACD/BCF (pH 5.5): 11650.76
    ACD/KOC (pH 5.5): 28332.53
    ACD/LogD (pH 7.4): 5.65
    ACD/BCF (pH 7.4): 11650.76
    ACD/KOC (pH 7.4): 28332.53
    Polar Surface Area: 51 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 44.5±7.0 dyne/cm
    Molar Volume: 370.9±7.0 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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.52E-010 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):  0.005811
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.991E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -12.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4008
   Biowin2 (Non-Linear Model)     :   0.0358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8046  (months      )
   Biowin4 (Primary Survey Model) :   3.2389  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0530
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4559
 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):  2.03E-008 Pa (1.52E-010 mm Hg)
  Log Koa (Koawin est  ): 18.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  148 
       Octanol/air (Koa) model:  2.09E+006 
   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 =  79.4907 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.615 Hrs
   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    :  3.891E+005
      Log Koc:  5.590 

 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 = 4.183 (BCF = 1.524e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.975E+011  hours   (8.231E+009 days)
    Half-Life from Model Lake : 2.155E+012  hours   (8.979E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00015         3.23         1000       
   Water     1.78            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.68e+003 hr

    Click to predict properties on the Chemicalize site


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