ChemSpider 2D Image | 1-(2-Methoxyphenyl)-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone | C19H18N2O2

1-(2-Methoxyphenyl)-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone

  • Molecular FormulaC19H18N2O2
  • Average mass306.358 Da
  • Monoisotopic mass306.136841 Da
  • ChemSpider ID658357

More details:

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

1-(2-Methoxy-phenyl)-2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one
1-(2-Methoxyphenyl)-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-2,6-diméthyl-5-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-(2-methoxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one
4(1H)-Pyrimidinone, 1-(2-methoxyphenyl)-2,6-dimethyl-5-phenyl- [ACD/Index Name]
1-(2-methoxyphenyl)-2,6-dimethyl-5-phenylhydropyrimidin-4-one
1-(2-methoxyphenyl)-2,6-dimethyl-5-phenylpyrimidin-4-one
225222-41-3 [RN]
AC1LFFD4
More...

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

BAS 05263038 [DBID]
ChemDiv3_004430 [DBID]
MLS000088580 [DBID]
SMR000071874 [DBID]
ZINC00204451 [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: 461.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.2±31.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 91.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 128.24
    ACD/KOC (pH 5.5): 1123.39
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 128.24
    ACD/KOC (pH 7.4): 1123.40
    Polar Surface Area: 42 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 40.4±7.0 dyne/cm
    Molar Volume: 269.6±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-009  (Modified Grain method)
    Subcooled liquid VP: 3.12E-007 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):  1.669
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -9.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8617
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0711
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1347
 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):  4.16E-005 Pa (3.12E-007 mm Hg)
  Log Koa (Koawin est  ): 13.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0721 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.723 
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3152 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.440 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): 0.787 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.465E+004
      Log Koc:  4.873 

 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 = 2.753 (BCF = 565.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.1E+007  hours   (2.542E+006 days)
    Half-Life from Model Lake : 6.655E+008  hours   (2.773E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000532        1.56         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.24            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement