ChemSpider 2D Image | 3,6-dicyclopropylisoxazolo[5,4-b]pyridine-4-carbohydrazide | C13H14N4O2

3,6-dicyclopropylisoxazolo[5,4-b]pyridine-4-carbohydrazide

  • Molecular FormulaC13H14N4O2
  • Average mass258.276 Da
  • Monoisotopic mass258.111664 Da
  • ChemSpider ID12551377

More details:

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

3,6-Dicyclopropyl[1,2]oxazolo[5,4-b]pyridin-4-carbohydrazid [German] [ACD/IUPAC Name]
3,6-dicyclopropyl-[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide
3,6-Dicyclopropyl[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide [ACD/IUPAC Name]
3,6-Dicyclopropyl[1,2]oxazolo[5,4-b]pyridine-4-carbohydrazide [French] [ACD/IUPAC Name]
3,6-dicyclopropylisoxazolo[5,4-b]pyridine-4-carbohydrazide
937600-30-1 [RN]
Isoxazolo[5,4-b]pyridine-4-carboxylic acid, 3,6-dicyclopropyl-, hydrazide [ACD/Index Name]
AG-B-92602
AGN-PC-02GYM7
AKOS000314042
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.714
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.81
    ACD/KOC (pH 5.5): 53.14
    ACD/LogD (pH 7.4): 0.64
    ACD/BCF (pH 7.4): 1.81
    ACD/KOC (pH 7.4): 53.13
    Polar Surface Area: 94 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 80.6±3.0 dyne/cm
    Molar Volume: 176.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  666.4
       log Kow used: 1.76 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.331E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -15.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7339
   Biowin2 (Non-Linear Model)     :   0.6214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3616
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0979
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 17.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  3.78E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6578 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.266E+004
      Log Koc:  4.355 

 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 = 0.656 (BCF = 4.53)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+014  hours   (4.285E+012 days)
    Half-Life from Model Lake : 1.122E+015  hours   (4.674E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       4.98e-010       11.9         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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