ChemSpider 2D Image | 2,6-Dimethyl-1,5-diphenyl-1H-pyrimidin-4-one | C18H16N2O

2,6-Dimethyl-1,5-diphenyl-1H-pyrimidin-4-one

  • Molecular FormulaC18H16N2O
  • Average mass276.332 Da
  • Monoisotopic mass276.126251 Da
  • ChemSpider ID664425

More details:

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

2,6-Dimethyl-1,5-diphenyl-1H-pyrimidin-4-one
2,6-Dimethyl-1,5-diphenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2,6-Dimethyl-1,5-diphenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2,6-Diméthyl-1,5-diphényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2,6-dimethyl-1,5-diphenylpyrimidin-4(1H)-one
4(1H)-Pyrimidinone, 2,6-dimethyl-1,5-diphenyl- [ACD/Index Name]
159180-93-5 [RN]
2,6-dimethyl-1,5-diphenylpyrimidin-4-one
853697-33-3 [RN]
AC1LFTTE
More...

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

AE-848/32192006 [DBID]
BAS 00703927 [DBID]
Enamine_003339 [DBID]
ZINC00227253 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 427.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 212.1±29.6 °C
    Index of Refraction: 1.605
    Molar Refractivity: 85.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.49
    ACD/KOC (pH 5.5): 1342.50
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.49
    ACD/KOC (pH 7.4): 1342.50
    Polar Surface Area: 33 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 247.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  2.92
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.474E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -7.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8722
   Biowin2 (Non-Linear Model)     :   0.9360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0270
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1590
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 12.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.6530 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.409 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): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.027E+005
      Log Koc:  5.012 

 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 = 2.690 (BCF = 490.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.427E+006  hours   (1.428E+005 days)
    Half-Life from Model Lake : 3.739E+007  hours   (1.558E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00354         1.56         1000       
   Water     10.6            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.3             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement