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Search term: XUBWKPSLBXEADF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile | C6H5N3O2

6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

  • Molecular FormulaC6H5N3O2
  • Average mass151.123 Da
  • Monoisotopic mass151.038177 Da
  • ChemSpider ID311992

More details:






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

5900-40-3 [RN]
5-Pyrimidinecarbonitrile, 1,2,3,4-tetrahydro-6-methyl-2,4-dioxo- [ACD/Index Name]
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
6-Méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
[5900-40-3] [RN]
2,4-dihydroxy-6-methylpyrimidine-5-carbonitrile
2967-66-0 [RN]
4-methyl-2,6-dioxo-1,3-dihydropyrimidine-5-carbonitrile
More...

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

NSC521448 [DBID]
ZINC01604967 [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: 1.568
    Molar Refractivity: 34.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.53
    ACD/LogD (pH 7.4): -1.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.35
    Polar Surface Area: 82 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 61.4±5.0 dyne/cm
    Molar Volume: 106.1±5.0 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) =  -0.01
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  434.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.66E-008  (Modified Grain method)
        Subcooled liquid VP: 1.16E-006 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):  2044
           log Kow used: -0.01 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  76403 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Allylic/Vinyl Nitriles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.03E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.588E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.01  (KowWin est)
      Log Kaw used:  -10.907  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.897
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9826
       Biowin2 (Non-Linear Model)     :   0.9960
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7828  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5645  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3346
       Biowin6 (MITI Non-Linear Model):   0.1703
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7565
     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):  0.000155 Pa (1.16E-006 mm Hg)
      Log Koa (Koawin est  ): 10.897
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0194 
           Octanol/air (Koa) model:  0.0194 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.412 
           Mackay model           :  0.608 
           Octanol/air (Koa) model:  0.608 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.8320 E-12 cm3/molecule-sec
          Half-Life =     1.834 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.008 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
          Half-Life =    20.149 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.51 (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: -0.01 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.375E+009  hours   (9.898E+007 days)
        Half-Life from Model Lake : 2.591E+010  hours   (1.08E+009 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       1.38e-005       40.3         1000       
       Water     38.5            360          1000       
       Soil      61.4            720          1000       
       Sediment  0.071           3.24e+003    0          
         Persistence Time: 582 hr
    
    
    
    
                        

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