ChemSpider 2D Image | 5-[(1,3-Diethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1,3-diethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolate | C17H21N4O6

5-[(1,3-Diethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1,3-diethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolate

  • Molecular FormulaC17H21N4O6
  • Average mass377.372 Da
  • Monoisotopic mass377.146667 Da
  • ChemSpider ID3724068

  • Charge - Charge

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(1,3-diethyl-1,2,3,4-tetrahydro-6-hydroxy-2,4-dioxo-5-pyrimidinyl)methylene]-1,3-diethyl-, ion(1-) [ACD/Index Name]
5-[(1,3-Diethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)methyl]-1,3-diethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolat [German] [ACD/IUPAC Name]
5-[(1,3-Diethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-1,3-diethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolate [ACD/IUPAC Name]
5-[(1,3-Diéthyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)méthyl]-1,3-diéthyl-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinolate [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 411.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±6.0 kJ/mol
Flash Point: 202.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.11
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.36
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-021  (Modified Grain method)
    Subcooled liquid VP: 1.03E-017 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):  5536
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -24.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7261
   Biowin2 (Non-Linear Model)     :   0.2233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5230  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0469
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6810
 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):  1.37E-015 Pa (1.03E-017 mm Hg)
  Log Koa (Koawin est  ): 23.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+009 
       Octanol/air (Koa) model:  2.36E+011 
   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 =  48.8102 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.327E+022  hours   (2.636E+021 days)
    Half-Life from Model Lake : 6.902E+023  hours   (2.876E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.58e-008       4.93         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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