ChemSpider 2D Image | 5-[(2Z)-2-(2,2-Dimethyl-6-phenyl-4H-1,3-dioxin-4-ylidene)ethylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H16N2O5

5-[(2Z)-2-(2,2-Dimethyl-6-phenyl-4H-1,3-dioxin-4-ylidene)ethylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H16N2O5
  • Average mass340.330 Da
  • Monoisotopic mass340.105927 Da
  • ChemSpider ID1369202

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(2Z)-2-(2,2-dimethyl-6-phenyl-4H-1,3-dioxin-4-ylidene)ethylidene]- [ACD/Index Name]
5-[(2Z)-2-(2,2-Dimethyl-6-phenyl-4H-1,3-dioxin-4-yliden)ethyliden]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[(2Z)-2-(2,2-Dimethyl-6-phenyl-4H-1,3-dioxin-4-ylidene)ethylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[(2Z)-2-(2,2-Diméthyl-6-phényl-4H-1,3-dioxin-4-ylidène)éthylidène]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[(2Z)-2-(2,2-dimethyl-6-phenyl-4H-1,3-dioxin-4-ylidene)ethylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
239450-31-8 [RN]
5-[(2Z)-2-(2,2-dimethyl-6-phenyl-1,3-dioxin-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
5-[2-(2,2-Dimethyl-6-phenyl-[1,3]dioxin-4-ylidene)-ethylidene]-pyrimidine-2,4,6-trione
AC1LWDUW
CHEMBL1455772
More...

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

AG-690/12375051 [DBID]
BAS 00888505 [DBID]
BIM-0015033.P001 [DBID]
ZINC00277985 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.33
    ACD/KOC (pH 5.5): 112.03
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.98
    Polar Surface Area: 94 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 63.2±3.0 dyne/cm
    Molar Volume: 243.3±3.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-016  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  65.34
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.34 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.660E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1650
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2396  (months      )
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1693
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6513
 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):  7.6E-011 Pa (5.7E-013 mm Hg)
  Log Koa (Koawin est  ): 16.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+004 
       Octanol/air (Koa) model:  2.07E+004 
   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 = 387.3236 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.883 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   243.175018 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      6.786 Min
   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    :  69.94
      Log Koc:  1.845 

 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 = 1.135 (BCF = 13.64)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+013  hours   (6.466E+011 days)
    Half-Life from Model Lake : 1.693E+014  hours   (7.054E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00103         0.0966       1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement