ChemSpider 2D Image | 1-(3,4-dimethoxyphenethyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one | C22H24N2O3

1-(3,4-dimethoxyphenethyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one

  • Molecular FormulaC22H24N2O3
  • Average mass364.438 Da
  • Monoisotopic mass364.178680 Da
  • ChemSpider ID900405

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

1-(3,4-dimethoxyphenethyl)-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one
1-[2-(3,4-Dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-2,6-diméthyl-5-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one
4(1H)-Pyrimidinone, 1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenyl- [ACD/Index Name]
1-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4-one
312527-94-9 [RN]
AC1LKTZB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36439024 [DBID]
BAS 00834965 [DBID]
ChemDiv3_001225 [DBID]
ZINC00727446 [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: 520.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±32.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 106.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 176.38
    ACD/KOC (pH 5.5): 1411.26
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.40
    ACD/KOC (pH 7.4): 1411.41
    Polar Surface Area: 51 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 38.8±7.0 dyne/cm
    Molar Volume: 323.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-008 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):  1.55
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.126E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2247  (months      )
   Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0795
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2328
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  1.74E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.9495 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.961E+005
      Log Koc:  5.901 

 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 = 2.469 (BCF = 294.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+010  hours   (1.026E+009 days)
    Half-Life from Model Lake : 2.686E+011  hours   (1.119E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.28e-005       0.922        1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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