ChemSpider 2D Image | 7-(4-Methylphenyl)-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone | C26H25N5O

7-(4-Methylphenyl)-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC26H25N5O
  • Average mass423.510 Da
  • Monoisotopic mass423.205902 Da
  • ChemSpider ID3049098

More details:

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

5(6H)-Quinazolinone, 7,8-dihydro-7-(4-methylphenyl)-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]- [ACD/Index Name]
7-(4-Methylphenyl)-2-[(4,6,7-trimethyl-2-chinazolinyl)amino]-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
7-(4-Methylphenyl)-2-[(4,6,7-trimethyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
7-(4-Méthylphényl)-2-[(4,6,7-triméthyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
7-(4-methylphenyl)-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-6,7,8-trihydroquinazolin-5-one
7-(4-methylphenyl)-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-7,8-dihydro-6H-quinazolin-5-one
7-(4-methylphenyl)-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-7,8-dihydroquinazolin-5(6H)-one
7-(4-methylphenyl)-2-{[(2E)-4,6,7-trimethylquinazolin-2(1H)-ylidene]amino}-7,8-dihydroquinazolin-5(6H)-one
714939-92-1 [RN]
7-p-Tolyl-2-(4,6,7-trimethyl-quinazolin-2-ylamino)-7,8-dihydro-6H-quinazolin-5-one

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 677.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.5±34.3 °C
    Index of Refraction: 1.679
    Molar Refractivity: 126.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.73
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 5855.31
    ACD/KOC (pH 5.5): 16574.19
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6813.89
    ACD/KOC (pH 7.4): 19287.56
    Polar Surface Area: 81 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 64.6±3.0 dyne/cm
    Molar Volume: 335.1±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-013  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  0.006087
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4088e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -12.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6567  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6949  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4101
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3119
 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):  1.13E-008 Pa (8.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  1.29E+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 = 145.2370 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 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    :  6.921E+004
      Log Koc:  4.840 

 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 = 3.469 (BCF = 2943)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.033E+010  hours   (3.347E+009 days)
    Half-Life from Model Lake : 8.763E+011  hours   (3.651E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.000257        1.77         1000       
   Water     0.809           4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  44.1            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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