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Search term: MICAEQQZOBYAQT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(1-naphthylmethyl)-4(1H)-pyrimidinone | C26H23N5O

2-[(4,6-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(1-naphthylmethyl)-4(1H)-pyrimidinone

  • Molecular FormulaC26H23N5O
  • Average mass421.494 Da
  • Monoisotopic mass421.190247 Da
  • ChemSpider ID3599035

More details:

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

2-[(4,6-Dimethyl-2-chinazolinyl)amino]-6-methyl-5-(1-naphthylmethyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-quinazolinyl)amino]-6-methyl-5-(1-naphthylmethyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-quinazolinyl)amino]-6-méthyl-5-(1-naphtylméthyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-[(4,6-Dimethylquinazolin-2-yl)amino]-6-methyl-5-(1-naphthylmethyl)pyrimidin-4(3H)-one
4(1H)-Pyrimidinone, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(1-naphthalenylmethyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[(4,6-dimethyl-2-quinazolinyl)amino]-6-methyl-5-(1-naphthalenylmethyl)-
2-(4,6-Dimethyl-quinazolin-2-ylamino)-6-methyl-5-naphthalen-1-ylmethyl-3H-pyrimidin-4-one
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-5-(naphthalen-1-ylmethyl)-1H-pyrimidin-4-one
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-5-(naphthalen-1-ylmethyl)pyrimidin-4(3H)-one
2-[(4,6-dimethylquinazolin-2-yl)amino]-6-methyl-5-(naphthylmethyl)-3-hydropyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04702836 [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: 705.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.2±3.0 kJ/mol
    Flash Point: 380.3±35.7 °C
    Index of Refraction: 1.693
    Molar Refractivity: 125.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 3887.22
    ACD/KOC (pH 5.5): 12387.61
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2568.67
    ACD/KOC (pH 7.4): 8185.72
    Polar Surface Area: 79 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 326.4±7.0 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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-017  (Modified Grain method)
    Subcooled liquid VP: 5.98E-014 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):  0.01887
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.993E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4771
   Biowin2 (Non-Linear Model)     :   0.0410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9082  (months      )
   Biowin4 (Primary Survey Model) :   2.9256  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5897
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3409
 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):  7.97E-012 Pa (5.98E-014 mm Hg)
  Log Koa (Koawin est  ): 18.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E+005 
       Octanol/air (Koa) model:  1.76E+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 = 179.4334 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  3.264E+007
      Log Koc:  7.514 

 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 = 2.876 (BCF = 752.1)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.067E+012  hours   (3.361E+011 days)
    Half-Life from Model Lake : 8.801E+013  hours   (3.667E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.012           1.03         1000       
   Water     9.13            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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