Found 157 results

Search term: MF = 'C_{5}H_{6}N_{6}O'
ChemSpider 2D Image | 7-Amino-6-methyl-1,7-dihydro-4H-imidazo[4,5-d][1,2,3]triazin-4-one | C5H6N6O

7-Amino-6-methyl-1,7-dihydro-4H-imidazo[4,5-d][1,2,3]triazin-4-one

  • Molecular FormulaC5H6N6O
  • Average mass166.141 Da
  • Monoisotopic mass166.060303 Da
  • ChemSpider ID312616

More details:

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

4H-Imidazo[4,5-d]-1,2,3-triazin-4-one, 7-amino-1,7-dihydro-6-methyl- [ACD/Index Name]
7-Amino-6-methyl-1,7-dihydro-4H-imidazo[4,5-d][1,2,3]triazin-4-on [German] [ACD/IUPAC Name]
7-Amino-6-methyl-1,7-dihydro-4H-imidazo[4,5-d][1,2,3]triazin-4-one [ACD/IUPAC Name]
7-Amino-6-méthyl-1,7-dihydro-4H-imidazo[4,5-d][1,2,3]triazin-4-one [French] [ACD/IUPAC Name]
4H-IMIDAZO[4,5-D]-1,2,3-TRIAZIN-4-ONE,7-AMINO-3,7-DIHYDRO-6-METHYL-
89713-02-0 [RN]

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

NSC524768 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 470.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±31.5 °C
Index of Refraction: 1.994
Molar Refractivity: 39.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.48
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.51
Polar Surface Area: 98 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 111.8±7.0 dyne/cm
Molar Volume: 78.8±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) =  -1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-009  (Modified Grain method)
    Subcooled liquid VP: 4.56E-007 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):  1e+006
       log Kow used: -1.55 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -13.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.7732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7572  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2593
   Biowin6 (MITI Non-Linear Model):   0.1231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4643
 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):  6.08E-005 Pa (4.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.499 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.719 (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: -1.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.226E+012  hours   (9.276E+010 days)
    Half-Life from Model Lake : 2.429E+013  hours   (1.012E+012 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       2.77e-008       7.1          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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