ChemSpider 2D Image | N-(2-Furylmethyl)-4-[1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]butanamide | C26H26N4O5

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

  • Molecular FormulaC26H26N4O5
  • Average mass474.508 Da
  • Monoisotopic mass474.190308 Da
  • ChemSpider ID2495221

More details:

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

3(2H)-Quinazolinebutanamide, N-(2-furanylmethyl)-1,4-dihydro-1-[2-[(4-methylphenyl)amino]-2-oxoethyl]-2,4-dioxo- [ACD/Index Name]
N-(2-Furylmethyl)-4-[1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl]butanamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-[1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]butanamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-[1-{2-[(4-méthylphényl)amino]-2-oxoéthyl}-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl]butanamide [French] [ACD/IUPAC Name]
4-(2,4-dioxo-1-(2-oxo-2-(p-tolylamino)ethyl)-1,2-dihydroquinazolin-3(4H)-yl)-N-(furan-2-ylmethyl)butanamide
4-[2,4-Dioxo-1-(p-tolylcarbamoyl-methyl)-1,4-dihydro-2H-quinazolin-3-yl]-N-furan-2-ylmethyl-butyramide
899932-63-9 [RN]
N-(2-furylmethyl)-4-[1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]butanamide
N-(furan-2-ylmethyl)-4-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
N-(furan-2-ylmethyl)-4-[1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000090623 [DBID]
SMR000025227 [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: 1.625
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.05
    ACD/KOC (pH 5.5): 736.12
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.05
    ACD/KOC (pH 7.4): 736.14
    Polar Surface Area: 112 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 362.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  792.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-019  (Modified Grain method)
    Subcooled liquid VP: 5.2E-016 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):  14.64
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -20.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9966
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9673  (months      )
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1725
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6245
 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):  6.93E-014 Pa (5.2E-016 mm Hg)
  Log Koa (Koawin est  ): 22.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E+007 
       Octanol/air (Koa) model:  4.23E+009 
   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 = 150.5657 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.31E+004
      Log Koc:  4.725 

 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 = 0.970 (BCF = 9.33)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.073E+018  hours   (2.531E+017 days)
    Half-Life from Model Lake : 6.625E+019  hours   (2.761E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       7.53e-006       1.7          1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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