ChemSpider 2D Image | 2-[2,4-Dioxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(2-methoxyphenyl)acetamide | C26H25N3O7

2-[2,4-Dioxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(2-methoxyphenyl)acetamide

  • Molecular FormulaC26H25N3O7
  • Average mass491.493 Da
  • Monoisotopic mass491.169250 Da
  • ChemSpider ID13132889

More details:

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

1(2H)-Quinazolineacetamide, 3,4-dihydro-N-(2-methoxyphenyl)-2,4-dioxo-3-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
2-[2,4-Dioxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1(2H)-chinazolinyl]-N-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[2,4-Dioxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[2,4-Dioxo-3-(3,4,5-triméthoxyphényl)-3,4-dihydro-1(2H)-quinazolinyl]-N-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(2,4-dioxo-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroquinazolin-1(2H)-yl)-N-(2-methoxyphenyl)acetamide
2-[2,4-dioxo-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-1-yl]-N-(2-methoxyphenyl)acetamide
2-[2,4-dioxo-3-(3,4,5-trimethoxyphenyl)quinazolin-1-yl]-N-(2-methoxyphenyl)acetamide
892266-99-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 130.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.19
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.32
    ACD/KOC (pH 5.5): 482.01
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.33
    ACD/KOC (pH 7.4): 482.04
    Polar Surface Area: 107 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 370.1±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-018  (Modified Grain method)
    Subcooled liquid VP: 1.27E-014 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):  133.7
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -17.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2513
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8263  (months      )
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2907
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2663
 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):  1.69E-012 Pa (1.27E-014 mm Hg)
  Log Koa (Koawin est  ): 18.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+006 
       Octanol/air (Koa) model:  4.31E+005 
   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 = 206.1904 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  5.863E+004
      Log Koc:  4.768 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+016  hours   (4.662E+014 days)
    Half-Life from Model Lake : 1.221E+017  hours   (5.086E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000233        1.24         1000       
   Water     44.2            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  0.093           1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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