ChemSpider 2D Image | 2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone | C26H25N5O2

2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC26H25N5O2
  • Average mass439.509 Da
  • Monoisotopic mass439.200836 Da
  • ChemSpider ID2757037

More details:

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

2-[(6-Ethyl-4-methyl-2-chinazolinyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(6-Éthyl-4-méthyl-2-quinazolinyl)amino]-7-(4-méthoxyphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-7,8-dihydro-7-(4-methoxyphenyl)- [ACD/Index Name]
2-(6-Ethyl-4-methyl-1H-quinazolin-2-ylideneamino)-7-(4-methoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one
2-(6-Ethyl-4-methyl-quinazolin-2-ylamino)-7-(4-methoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-7-(4-methoxyphenyl)-6,7,8-trihydroquinazolin-5-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
2-{[(2E)-6-ethyl-4-methylquinazolin-2(1H)-ylidene]amino}-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 686.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 369.2±34.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 3893.07
    ACD/KOC (pH 5.5): 12397.83
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4501.82
    ACD/KOC (pH 7.4): 14336.45
    Polar Surface Area: 90 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 343.1±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-011 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):  0.0135
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.237E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -13.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6620
   Biowin2 (Non-Linear Model)     :   0.2620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7129  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4335
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3949
 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):  5.47E-009 Pa (4.1E-011 mm Hg)
  Log Koa (Koawin est  ): 19.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  549 
       Octanol/air (Koa) model:  5.92E+006 
   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 = 108.5340 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 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    :  3.555E+004
      Log Koc:  4.551 

 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 = 3.066 (BCF = 1165)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.265E+012  hours   (5.273E+010 days)
    Half-Life from Model Lake :  1.38E+013  hours   (5.752E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       4.03e-005       2.37         1000       
   Water     1.22            4.32e+003    1000       
   Soil      61              8.64e+003    1000       
   Sediment  37.8            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

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