ChemSpider 2D Image | 3-[4-(2-Methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)-4(3H)-quinazolinone | C27H28N2O4

3-[4-(2-Methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC27H28N2O4
  • Average mass444.522 Da
  • Monoisotopic mass444.204895 Da
  • ChemSpider ID2899670

More details:

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

3-[4-(2-Methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-[4-(2-Methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-[4-(2-Méthoxy-4-méthylphénoxy)butyl]-2-(4-méthoxyphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[4-(2-methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
3-[4-(2-methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)quinazolin-4(3H)-one
3-[4-(2-methoxy-4-methylphenoxy)butyl]-2-(4-methoxyphenyl)quinazolin-4-one
877788-21-1 [RN]
AC1MUIHQ
AGN-PC-0KY9CN
AKOS005706560
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.3±34.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 128.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1112.80
    ACD/KOC (pH 5.5): 5274.92
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1112.88
    ACD/KOC (pH 7.4): 5275.28
    Polar Surface Area: 60 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 382.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.009817
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -12.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1965
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9134  (months      )
   Biowin4 (Primary Survey Model) :   3.5746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4323
   Biowin6 (MITI Non-Linear Model):   0.1122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6744
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 19.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  3.05E+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 = 109.4238 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 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    :  2.817E+006
      Log Koc:  6.450 

 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 = 4.003 (BCF = 1.006e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.879E+011  hours   (2.033E+010 days)
    Half-Life from Model Lake : 5.323E+012  hours   (2.218E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       8.71e-005       2.35         1000       
   Water     2.16            1.44e+003    1000       
   Soil      48.7            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 5.39e+003 hr

    Click to predict properties on the Chemicalize site


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