ChemSpider 2D Image | 2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinone | C21H27N5O

2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinone

  • Molecular FormulaC21H27N5O
  • Average mass365.472 Da
  • Monoisotopic mass365.221558 Da
  • ChemSpider ID4216245

More details:

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

2-[(6-Ethyl-4-methyl-2-chinazolinyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(6-Ethyl-4-methyl-2-quinazolinyl)amino]-6-methyl-5-pentyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(6-Éthyl-4-méthyl-2-quinazolinyl)amino]-6-méthyl-5-pentyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[(6-ethyl-4-methyl-2-quinazolinyl)amino]-6-methyl-5-pentyl- [ACD/Index Name]
2-(6-Ethyl-4-methyl-quinazolin-2-ylamino)-6-methyl-5-pentyl-3H-pyrimidin-4-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-methyl-5-pentyl-1H-pyrimidin-4-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-methyl-5-pentyl-3-hydropyrimidin-4-one
2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-6-methyl-5-pentylpyrimidin-4(3H)-one
669717-09-3 [RN]

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

ZINC04702781 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.626
    Molar Refractivity: 107.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2509.40
    ACD/KOC (pH 5.5): 8760.10
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2499.42
    ACD/KOC (pH 7.4): 8725.27
    Polar Surface Area: 79 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 302.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-014  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1.252
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.844E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -11.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.2516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3235
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6741
 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):  3.03E-009 Pa (2.27E-011 mm Hg)
  Log Koa (Koawin est  ): 15.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  991 
       Octanol/air (Koa) model:  1.28E+003 
   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 = 130.0335 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 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    :  1.6E+006
      Log Koc:  6.204 

 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 = 2.546 (BCF = 351.9)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+010  hours   (5.995E+008 days)
    Half-Life from Model Lake : 1.569E+011  hours   (6.539E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0223          1.29         1000       
   Water     13              900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  5.13            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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