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ChemSpider 2D Image | Isoxazolo[5,4-b]pyridin-3-ylamine | C6H5N3O

Isoxazolo[5,4-b]pyridin-3-ylamine

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID2044382

More details:






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

[1,2]Oxazolo[5,4-b]pyridin-3-amin [German] [ACD/IUPAC Name]
[1,2]Oxazolo[5,4-b]pyridin-3-amine [ACD/IUPAC Name]
[1,2]Oxazolo[5,4-b]pyridin-3-amine [French] [ACD/IUPAC Name]
92914-74-4 [RN]
Isoxazolo[5,4-b]pyridin-3-amine [ACD/Index Name]
Isoxazolo[5,4-b]pyridin-3-ylamine
[92914-74-4] [RN]
95%
AC1MC8OQ
AC1Q538M
More...

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

MFCD04117798 [DBID]
CCRIS 4693 [DBID]
ZINC00168472 [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: 336.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.4±22.3 °C
    Index of Refraction: 1.702
    Molar Refractivity: 36.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.04
    ACD/LogD (pH 7.4): 0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.14
    Polar Surface Area: 65 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 74.4±3.0 dyne/cm
    Molar Volume: 95.1±3.0 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) =  -0.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  280.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  90.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
        Subcooled liquid VP: 0.00538 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):  1.365e+005
           log Kow used: -0.22 (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:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.56E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.641E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.22  (KowWin est)
      Log Kaw used:  -9.980  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.760
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4495
       Biowin2 (Non-Linear Model)     :   0.3064
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1771
       Biowin6 (MITI Non-Linear Model):   0.0961
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2720
     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):  0.717 Pa (0.00538 mm Hg)
      Log Koa (Koawin est  ): 9.760
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.18E-006 
           Octanol/air (Koa) model:  0.00141 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000151 
           Mackay model           :  0.000334 
           Octanol/air (Koa) model:  0.102 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.642 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000243 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1647
          Log Koc:  3.217 
    
     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: -0.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.659E+008  hours   (1.108E+007 days)
        Half-Life from Model Lake :   2.9E+009  hours   (1.208E+008 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       6.01e-005       1.28         1000       
       Water     38.7            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 581 hr
    
    
    
    
                        

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