ChemSpider 2D Image | 2-(4-Methoxyphenyl)-3-{3-[2-methyl-6-(2-methyl-2-propanyl)phenoxy]propyl}-4(3H)-quinazolinone | C29H32N2O3

2-(4-Methoxyphenyl)-3-{3-[2-methyl-6-(2-methyl-2-propanyl)phenoxy]propyl}-4(3H)-quinazolinone

  • Molecular FormulaC29H32N2O3
  • Average mass456.576 Da
  • Monoisotopic mass456.241302 Da
  • ChemSpider ID1493247

More details:

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

2-(4-Methoxyphenyl)-3-{3-[2-methyl-6-(2-methyl-2-propanyl)phenoxy]propyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-3-{3-[2-methyl-6-(2-methyl-2-propanyl)phenoxy]propyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-3-{3-[2-méthyl-6-(2-méthyl-2-propanyl)phénoxy]propyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[3-[2-(1,1-dimethylethyl)-6-methylphenoxy]propyl]-2-(4-methoxyphenyl)- [ACD/Index Name]
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]-2-(4-methoxyphenyl)quinazolin-4(3H)-one
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]-2-(4-methoxyphenyl)quinazolin-4-one
488746-55-0 [RN]
AC1LZNV1
AGN-PC-0KALXJ
AKOS022093129
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 613.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.6±34.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 136.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 18000.92
    ACD/KOC (pH 5.5): 38683.17
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 18001.60
    ACD/KOC (pH 7.4): 38684.61
    Polar Surface Area: 51 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 411.7±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) =  7.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.0002149
       log Kow used: 7.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00026834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.868E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.96  (KowWin est)
  Log Kaw used:  -11.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8749
   Biowin2 (Non-Linear Model)     :   0.9287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7327  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2202
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3718
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  6.58E+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 =  90.7471 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 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    :  3.556E+006
      Log Koc:  6.551 

 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 = 3.492 (BCF = 3108)
       log Kow used: 7.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.504E+010  hours   (6.265E+008 days)
    Half-Life from Model Lake :  1.64E+011  hours   (6.835E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000922        2.83         1000       
   Water     0.606           4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  47.7            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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