ChemSpider 2D Image | 2-(2,3-Dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-4(1H)-quinazolinone | C25H26N2O4

2-(2,3-Dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC25H26N2O4
  • Average mass418.485 Da
  • Monoisotopic mass418.189270 Da
  • ChemSpider ID3104256

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

2-(2,3-Dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(2,3-Dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(2,3-Diméthoxyphényl)-3-[2-(4-méthylphénoxy)éthyl]-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-(2,3-dimethoxyphenyl)-2,3-dihydro-3-[2-(4-methylphenoxy)ethyl]- [ACD/Index Name]
(2S)-2-(2,3-dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-1,2-dihydroquinazolin-4-one
2-(2,3-dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-1,2,3,4-tetrahydroquinazolin-4-one
2-(2,3-dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-1,2,3-trihydroquinazolin-4-one
2-(2,3-dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-1,2-dihydroquinazolin-4-one
2-(2,3-dimethoxyphenyl)-3-[2-(4-methylphenoxy)ethyl]-2,3-dihydroquinazolin-4(1H)-one
695198-69-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3315/0140907 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 611.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.9±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 119.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 722.90
    ACD/KOC (pH 5.5): 3873.69
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 722.92
    ACD/KOC (pH 7.4): 3873.80
    Polar Surface Area: 60 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 354.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  6.264
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.494E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -13.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9751
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8360  (months      )
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2435
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9711
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 16.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  3.94E+003 
   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 = 220.5562 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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    :  1.061E+005
      Log Koc:  5.026 

 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 = 1.621 (BCF = 41.78)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.678E+011  hours   (3.199E+010 days)
    Half-Life from Model Lake : 8.376E+012  hours   (3.49E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       4.06e-005       1.16         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.274           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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