ChemSpider 2D Image | 4-(Allyloxy)-N-{2-[4-(diethylamino)phenyl]-4-oxo-1,4-dihydro-3(2H)-quinazolinyl}benzamide | C28H30N4O3

4-(Allyloxy)-N-{2-[4-(diethylamino)phenyl]-4-oxo-1,4-dihydro-3(2H)-quinazolinyl}benzamide

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID3511377

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

4-(Allyloxy)-N-{2-[4-(diethylamino)phenyl]-4-oxo-1,4-dihydro-3(2H)-chinazolinyl}benzamid [German] [ACD/IUPAC Name]
4-(Allyloxy)-N-{2-[4-(diethylamino)phenyl]-4-oxo-1,4-dihydro-3(2H)-quinazolinyl}benzamide [ACD/IUPAC Name]
4-(Allyloxy)-N-{2-[4-(diéthylamino)phényl]-4-oxo-1,4-dihydro-3(2H)-quinazolinyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, N-[2-[4-(diethylamino)phenyl]-1,4-dihydro-4-oxo-3(2H)-quinazolinyl]-4-(2-propen-1-yloxy)- [ACD/Index Name]
352705-97-6 [RN]
4-(allyloxy)-N-(2-[4-(diethylamino)phenyl]-4-oxo-1,4-dihydro-3(2H)-quinazolinyl)benzamide
4-(allyloxy)-N-[2-[4-(diethylamino)phenyl]-4-oxo-1,4-dihydro-3(2H)-quinazolinyl]benzamide
4-Allyloxy-N-[2-(4-diethylamino-phenyl)-4-oxo-1,4-dihydro-2H-quinazolin-3-yl]-benzamide
AOHBFHSQILTTMI-UHFFFAOYSA-N
N-[2-[4-(DIETHYLAMINO)PHENYL]-4-OXO-1,2-DIHYDROQUINAZOLIN-3-YL]-4-PROP-2-ENOXYBENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12514131 [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: 1.652
    Molar Refractivity: 137.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 111.94
    ACD/KOC (pH 5.5): 641.54
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 541.91
    ACD/KOC (pH 7.4): 3105.67
    Polar Surface Area: 74 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 59.8±5.0 dyne/cm
    Molar Volume: 375.5±5.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  694.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 2.35E-013 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):  0.1668
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30818 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.756E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2164
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8496  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8516
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7524
 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):  3.13E-011 Pa (2.35E-013 mm Hg)
  Log Koa (Koawin est  ): 18.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+004 
       Octanol/air (Koa) model:  5.98E+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 = 344.1766 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.375 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  2.355E+005
      Log Koc:  5.372 

 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 = 2.745 (BCF = 555.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.291E+012  hours   (1.788E+011 days)
    Half-Life from Model Lake : 4.681E+013  hours   (1.95E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00257         0.722        1000       
   Water     4.39            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  6.22            3.89e+004    0          
     Persistence Time: 6.67e+003 hr

    Click to predict properties on the Chemicalize site


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