ChemSpider 2D Image | 5-{[(4-Hydroxy-6-methylpyrimidin-2-yl)amino]methylene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione | C12H13N5O4

5-{[(4-Hydroxy-6-methylpyrimidin-2-yl)amino]methylene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione

  • Molecular FormulaC12H13N5O4
  • Average mass291.263 Da
  • Monoisotopic mass291.096741 Da
  • ChemSpider ID4701459

More details:

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

1,3-Dimethyl-5-{[(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]methylen}-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1,3-Dimethyl-5-{[(6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Diméthyl-5-{[(6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl)amino]méthylène}-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[(1,4-dihydro-6-methyl-4-oxo-2-pyrimidinyl)amino]methylene]-1,3-dimethyl- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[[(4-hydroxy-6-methyl-2-pyrimidinyl)amino]methylene]-1,3-dimethyl-
5-{[(4-Hydroxy-6-methylpyrimidin-2-yl)amino]methylene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
1,3-dimethyl-5-[[(6-methyl-4-oxo-1H-pyrimidin-2-yl)amino]methylidene]-1,3-diazinane-2,4,6-trione
5-[(4-Hydroxy-6-methyl-pyrimidin-2-ylamino)-methylene]-1,3-dimethyl-pyrimidine-2,4,6-trione
5-{[(4-hydroxy-6-methylpyrimidin-2-yl)amino]methylene}-1,3-dimethyl-1,3-dihydropyrimidine-2,4,6-trione
5-{[(4-hydroxy-6-methylpyrimidin-2-yl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
More...

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

ZINC04678870 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 402.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 197.1±31.5 °C
    Index of Refraction: 1.686
    Molar Refractivity: 72.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.80
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.96
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.66
    Polar Surface Area: 111 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 61.8±7.0 dyne/cm
    Molar Volume: 191.1±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) =  -2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-015  (Modified Grain method)
    Subcooled liquid VP: 1.06E-012 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):  9.041e+005
       log Kow used: -2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.832E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.13  (KowWin est)
  Log Kaw used:  -22.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6089
   Biowin2 (Non-Linear Model)     :   0.2447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1408
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4503
 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):  1.41E-010 Pa (1.06E-012 mm Hg)
  Log Koa (Koawin est  ): 20.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+004 
       Octanol/air (Koa) model:  4.01E+007 
   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 = 153.8873 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  353.5
      Log Koc:  2.548 

 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: -2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.002E+020  hours   (3.751E+019 days)
    Half-Life from Model Lake :  9.82E+021  hours   (4.092E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.81e-011       1.55         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement