ChemSpider 2D Image | 4-pyrimidinol, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-phenyl-5-propyl- | C23H23N5O

4-pyrimidinol, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-phenyl-5-propyl-

  • Molecular FormulaC23H23N5O
  • Average mass385.462 Da
  • Monoisotopic mass385.190247 Da
  • ChemSpider ID12216635

More details:

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

2-[(4,7-Dimethyl-2-chinazolinyl)amino]-6-phenyl-5-propyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[(4,7-Dimethyl-2-quinazolinyl)amino]-6-phenyl-5-propyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[(4,7-Diméthyl-2-quinazolinyl)amino]-6-phényl-5-propyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-phenyl-5-propyl- [ACD/Index Name]
4-pyrimidinol, 2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-phenyl-5-propyl-
2-(4,7-Dimethyl-quinazolin-2-ylamino)-6-phenyl-5-propyl-3H-pyrimidin-4-one
2-(4,7-Dimethyl-quinazolin-2-ylamino)-6-phenyl-5-propyl-pyrimidin-4-ol
2-[(4,7-dimethyl-2-quinazolinyl)amino]-6-phenyl-5-propyl-4(3H)-pyrimidinone
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-phenyl-5-propyl-1H-pyrimidin-4-one
2-[(4,7-dimethylquinazolin-2-yl)amino]-6-phenyl-5-propylpyrimidin-4(3H)-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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 113.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1066.71
    ACD/KOC (pH 5.5): 4596.47
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 437.70
    ACD/KOC (pH 7.4): 1886.03
    Polar Surface Area: 79 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 306.8±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-016  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.1246
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.467E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -13.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7779
   Biowin2 (Non-Linear Model)     :   0.7812
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0305  (months      )
   Biowin4 (Primary Survey Model) :   3.2565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2178
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3260
 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):  8.41E-011 Pa (6.31E-013 mm Hg)
  Log Koa (Koawin est  ): 18.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+004 
       Octanol/air (Koa) model:  1.12E+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 =  71.4887 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.795 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.168E+006
      Log Koc:  6.067 

 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 = 3.339 (BCF = 2185)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.21E+012  hours   (5.042E+010 days)
    Half-Life from Model Lake :  1.32E+013  hours   (5.5E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.00714         1.29         1000       
   Water     5.72            1.44e+003    1000       
   Soil      64.5            2.88e+003    1000       
   Sediment  29.7            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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