ChemSpider 2D Image | 5-Azauracil | C3H3N3O2

5-Azauracil

  • Molecular FormulaC3H3N3O2
  • Average mass113.075 Da
  • Monoisotopic mass113.022530 Da
  • ChemSpider ID6039

More details:

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

1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
1,3,5-Triazin-2,4(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3,5-Triazine-2,4(1H,3H)-dione [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Triazine-2,4(1H,3H)-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
200-750-0 [EINECS]
5-Azauracil
71-33-0 [RN]
DIHYDRO-1,3,5-TRIAZINE-2,4-DIONE
1,3,5-Triazine-2,4 (1H,3H)-dione
1,3,5-triazine-2,4(3H,5H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FSO760LQ2L [DBID]
AB-323/25048532 [DBID]
AIDS081847 [DBID]
AIDS-081847 [DBID]
CCRIS 3442 [DBID]
NSC 56901 [DBID]
NSC56901 [DBID]
UNII:FSO760LQ2L [DBID]
ZINC00967254 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.749
    Molar Refractivity: 24.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.87
    ACD/LogD (pH 5.5): -1.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.49
    ACD/LogD (pH 7.4): -2.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 71 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 88.4±7.0 dyne/cm
    Molar Volume: 60.7±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) =  -1.27
    Log Kow (Exper. database match) =  -1.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  2.057e+005
       log Kow used: -1.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.099E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (exp database)
  Log Kaw used:  -8.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3882
   Biowin6 (MITI Non-Linear Model):   0.2956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8755
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 6.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  8.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  6.86E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9540 E-12 cm3/molecule-sec
      Half-Life =     1.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39
      Log Koc:  1.591 

 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: -1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  9.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.581E+006  hours   (2.742E+005 days)
    Half-Life from Model Lake :  7.18E+007  hours   (2.992E+006 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       0.00319         25.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

    Click to predict properties on the Chemicalize site


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