ChemSpider 2D Image | 5-[(Dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid | C8H11N3O4

5-[(Dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

  • Molecular FormulaC8H11N3O4
  • Average mass213.191 Da
  • Monoisotopic mass213.074951 Da
  • ChemSpider ID1246437

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

4116-23-8 [RN]
4-Pyrimidinecarboxylic acid, 5-[(dimethylamino)methyl]-1,2,3,6-tetrahydro-2,6-dioxo- [ACD/Index Name]
5-[(Dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
5-[(Dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-[(dimethylamino)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Acide 5-[(diméthylamino)méthyl]-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
[4116-23-8] [RN]
5-((dimethylamino)methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
5-[(dimethylamino)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid
5-[(dimethylazaniumyl)methyl]-2,4-dioxo-1H-pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1946/0081746 [DBID]
ZINC04523642 [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: 1.545
    Molar Refractivity: 48.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.22
    ACD/LogD (pH 5.5): -3.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 154.4±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) =  -0.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  527.26  (Adapted Stein & Brown method)
        Melting Pt (deg C):  310.93  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.45E-012  (Modified Grain method)
        Subcooled liquid VP: 5.57E-009 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):  3720
           log Kow used: -0.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6.2642e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Imides-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.29E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.602E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.36  (KowWin est)
      Log Kaw used:  -15.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.230
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5135
       Biowin2 (Non-Linear Model)     :   0.1682
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8378  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6377  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2245
       Biowin6 (MITI Non-Linear Model):   0.0539
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1852
     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):  7.43E-007 Pa (5.57E-009 mm Hg)
      Log Koa (Koawin est  ): 15.230
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.04 
           Octanol/air (Koa) model:  417 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  87.8208 E-12 cm3/molecule-sec
          Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.462 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.995 (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: -0.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.359E+014  hours   (5.663E+012 days)
        Half-Life from Model Lake : 1.483E+015  hours   (6.178E+013 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       5.75e-008       2.61         1000       
       Water     38.8            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 580 hr
    
    
    
    
                        

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