ChemSpider 2D Image | N-(3-Methoxypropyl)-3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanamide | C24H28N4O5

N-(3-Methoxypropyl)-3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanamide

  • Molecular FormulaC24H28N4O5
  • Average mass452.503 Da
  • Monoisotopic mass452.205963 Da
  • ChemSpider ID2496463

More details:

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

3(2H)-Quinazolinepropanamide, 1,4-dihydro-N-(3-methoxypropyl)-1-[2-[(2-methylphenyl)amino]-2-oxoethyl]-2,4-dioxo- [ACD/Index Name]
N-(3-Methoxypropyl)-3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl]propanamid [German] [ACD/IUPAC Name]
N-(3-Methoxypropyl)-3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanamide [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-3-[1-{2-[(2-méthylphényl)amino]-2-oxoéthyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]propanamide [French] [ACD/IUPAC Name]
3-(2,4-dioxo-1-(2-oxo-2-(o-tolylamino)ethyl)-1,4-dihydroquinazolin-3(2H)-yl)-N-(3-methoxypropyl)propanamide
899919-93-8 [RN]
N-(3-methoxypropyl)-3-(1-{[(2-methylphenyl)carbamoyl]methyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamide
N-(3-methoxypropyl)-3-[1-{2-[(2-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]propanamide

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

MLS000090656 [DBID]
SMR000025260 [DBID]

    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: 1.599
    Molar Refractivity: 122.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.73
    ACD/KOC (pH 5.5): 304.83
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.73
    ACD/KOC (pH 7.4): 304.84
    Polar Surface Area: 108 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 358.6±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-019  (Modified Grain method)
    Subcooled liquid VP: 3.15E-015 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):  42.75
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -20.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6597
   Biowin2 (Non-Linear Model)     :   0.2918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0072  (months      )
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6158
 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):  4.2E-013 Pa (3.15E-015 mm Hg)
  Log Koa (Koawin est  ): 21.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+006 
       Octanol/air (Koa) model:  2.63E+008 
   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 =  68.4124 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.876 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    :  848.5
      Log Koc:  2.929 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.068E+019  hours   (1.278E+018 days)
    Half-Life from Model Lake : 3.346E+020  hours   (1.394E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.77e-007       3.75         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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