Found 1 result

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

ChemSpider 2D Image | 7-Amino-5-Hydroxy-S-Triazolo(1,5-A)Pyrimidine | C5H5N5O

7-Amino-5-Hydroxy-S-Triazolo(1,5-A)Pyrimidine

  • Molecular FormulaC5H5N5O
  • Average mass151.126 Da
  • Monoisotopic mass151.049408 Da
  • ChemSpider ID87591

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one, 7-amino- [ACD/Index Name]
35186-69-7 [RN]
7-Amino[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-on [German] [ACD/IUPAC Name]
7-Amino[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-one [ACD/IUPAC Name]
7-Amino[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-one [French] [ACD/IUPAC Name]
7-Amino-[1,2,4]triazolo[1,5-a]pyrimidin-5(1H)-one
7-Amino-5-Hydroxy-S-Triazolo(1,5-A)Pyrimidine
(1,2,4)Triazolo(1,5-a)pyrimidin-5(1H)-one, 7-amino-
[1,2,4]Triazolo[1, 5-a]pyrimidin-5 (1H)-one, 7-amino-
[1,2,4]Triazolo[1,5-a]pyrimidin-5(1H)-one,7-amino-
More...

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

AI3-60013 [DBID]
BAS 05305698 [DBID]
NSC 97090 [DBID]
NSC97090 [DBID]
ZERO/005208 [DBID]
ZINC04149195 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 270.4±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.9±3.0 kJ/mol
    Flash Point: 117.4±28.2 °C
    Index of Refraction: 1.957
    Molar Refractivity: 36.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -2.21
    ACD/LogD (pH 5.5): -1.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.77
    ACD/LogD (pH 7.4): -1.47
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.77
    Polar Surface Area: 83 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 112.7±7.0 dyne/cm
    Molar Volume: 74.9±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) =  -2.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  410.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.45E-007  (Modified Grain method)
        Subcooled liquid VP: 4.65E-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):  1e+006
           log Kow used: -2.95 (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:
           Aliphatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.08E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.883E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.95  (KowWin est)
      Log Kaw used:  -12.481  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.531
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8294
       Biowin2 (Non-Linear Model)     :   0.8779
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8896  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6730  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0585
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9793
     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):  0.00062 Pa (4.65E-006 mm Hg)
      Log Koa (Koawin est  ): 9.531
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00484 
           Octanol/air (Koa) model:  0.000834 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.149 
           Mackay model           :  0.279 
           Octanol/air (Koa) model:  0.0625 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 106.4963 E-12 cm3/molecule-sec
          Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.205 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  849.8
          Log Koc:  2.929 
    
     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: -2.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.908E+010  hours   (3.712E+009 days)
        Half-Life from Model Lake : 9.718E+011  hours   (4.049E+010 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       2.33e-007       2.37         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement