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Search term: 461-89-2 (Found by approved synonym)

ChemSpider 2D Image | 6-AU | C3H3N3O2

6-AU

  • Molecular FormulaC3H3N3O2
  • Average mass113.075 Da
  • Monoisotopic mass113.022530 Da
  • ChemSpider ID61352

More details:






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

1,2,4-Triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
1,2,4-Triazine-3,5(2H,4H)-dione [ACD/Index Name] [ACD/IUPAC Name]
1,2,4-Triazine-3,5(2H,4H)-dione [French] [ACD/Index Name] [ACD/IUPAC Name]
1,2,4-triazine-3,5-diol
207-318-0 [EINECS]
3,5-Dihydroxy-1,2,4-triazine
461-89-2 [RN]
6-AU
6-Aza-2,4-dihydroxypyrimidine
6-Azauracil
More...

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

I14TWN70LR [DBID]
MFCD00006456 [DBID]
A1757_SIGMA [DBID]
AC-907/34115002 [DBID]
AI3-26412 [DBID]
AIDS059763 [DBID]
AIDS-059763 [DBID]
CCRIS 2710 [DBID]
CCRIS 4693 [DBID]
IPO 3834 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-30204]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30204]
      22-36/37/38 Alfa Aesar A14389
      26-36/37-60 Alfa Aesar A14389
      36/37/38 Novochemy [NC-30204]
      GHS07; GHS08 Biosynth A-9700
      GHS07; GHS09 Novochemy [NC-30204]
      H302; H312; H332; H371 Biosynth A-9700
      H302-H315-H319-H335 Alfa Aesar A14389
      H304; H403 Novochemy [NC-30204]
      IRRITANT Matrix Scientific 037610
      Irritant SynQuest 4H59-1-05
      P260; P280; P302+P352; P304+P340; P309+P311 Biosynth A-9700
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14389
      P309+P311; P211; P242 Novochemy [NC-30204]
      R22 Novochemy [NC-30204]
      Warning Alfa Aesar A14389
      Warning Biosynth A-9700
      Warning Novochemy [NC-30204]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14389
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14389
    • Chemical Class:

      A 1,2,4-triazine compound having oxo-substituents at the 3- and 5-positions. ChEBI CHEBI:53745
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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: -0.59
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.77
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.55
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) =  -0.59
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-009  (Modified Grain method)
    MP  (exp database):  274.5 deg C
    Subcooled liquid VP: 5.41E-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):  1.66e+004
       log Kow used: -0.59 (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:
       Hydrazines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.632E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (exp database)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.517
      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):  0.000721 Pa (5.41E-006 mm Hg)
  Log Koa (Koawin est  ): 6.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  8.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  6.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4550 E-12 cm3/molecule-sec
      Half-Life =     3.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.019
      Log Koc:  0.904 

 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: -0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.26E+005  hours   (1.358E+004 days)
    Half-Life from Model Lake : 3.556E+006  hours   (1.482E+005 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       0.18            74.3         1000       
   Water     39.1            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 567 hr




                    

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