ChemSpider 2D Image | Pyrimidine-2,4,6-trione, 5-(6-methoxybenzo[1,3]dioxol-5-ylmethylene)-1,3-dimethyl- | C15H14N2O6

Pyrimidine-2,4,6-trione, 5-(6-methoxybenzo[1,3]dioxol-5-ylmethylene)-1,3-dimethyl-

  • Molecular FormulaC15H14N2O6
  • Average mass318.281 Da
  • Monoisotopic mass318.085175 Da
  • ChemSpider ID1632499

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(6-methoxy-1,3-benzodioxol-5-yl)methylene]-1,3-dimethyl- [ACD/Index Name]
5-[(6-Methoxy-1,3-benzodioxol-5-yl)methylen]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-[(6-Methoxy-1,3-benzodioxol-5-yl)methylene]-1,3-dimethyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[(6-Méthoxy-1,3-benzodioxol-5-yl)méthylène]-1,3-diméthyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[(6-Methoxy-1,3-benzodioxol-5-yl)methylene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
Pyrimidine-2,4,6-trione, 5-(6-methoxybenzo[1,3]dioxol-5-ylmethylene)-1,3-dimethyl-
5-(6-Methoxy-benzo[1,3]dioxol-5-ylmethylene)-1,3-dimethyl-pyrimidine-2,4,6-trione
5-[(6-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-1,3-dimethyl-1,3-dihydropyrimidine-2,4,6-trione
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3394/0144004 [DBID]
ZINC02827154 [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: 457.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.2±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.79
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.51
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.51
Polar Surface Area: 85 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 221.0±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-012  (Modified Grain method)
    Subcooled liquid VP: 6.12E-010 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):  665.6
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -16.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3214  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3945
   Biowin6 (MITI Non-Linear Model):   0.1061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7470
 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):  8.16E-008 Pa (6.12E-010 mm Hg)
  Log Koa (Koawin est  ): 17.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  2.4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.6458 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.3
      Log Koc:  2.358 

 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 = 0.345 (BCF = 2.211)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.826E+015  hours   (7.609E+013 days)
    Half-Life from Model Lake : 1.992E+016  hours   (8.301E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.61e-008       1.12         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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