ChemSpider 2D Image | 5-Methyl-3-phenyl-4-isoxazolecarbohydrazide | C11H11N3O2

5-Methyl-3-phenyl-4-isoxazolecarbohydrazide

  • Molecular FormulaC11H11N3O2
  • Average mass217.224 Da
  • Monoisotopic mass217.085129 Da
  • ChemSpider ID635695

More details:

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

18336-75-9 [RN]
4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, hydrazide [ACD/Index Name]
5-Methyl-3-phenyl-1,2-oxazol-4-carbohydrazid [German] [ACD/IUPAC Name]
5-Methyl-3-phenyl-1,2-oxazole-4-carbohydrazide [ACD/IUPAC Name]
5-Méthyl-3-phényl-1,2-oxazole-4-carbohydrazide [French] [ACD/IUPAC Name]
5-Methyl-3-phenyl-4-isoxazolecarbohydrazide
5-methyl-3-phenylisoxazole-4-carbohydrazide
MFCD00119108 [MDL number]
[18336-75-9] [RN]
4-Isoxazolecarboxylicacid, 5-methyl-3-phenyl-, hydrazide
More...

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

BAS 01087539 [DBID]
ZINC00137805 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.586
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.13
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.65
    ACD/KOC (pH 5.5): 49.83
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.65
    ACD/KOC (pH 7.4): 49.88
    Polar Surface Area: 81 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 174.5±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-008  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  5974
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2236e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.521E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -12.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8269
   Biowin2 (Non-Linear Model)     :   0.9089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2245
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2053
 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):  0.000356 Pa (2.67E-006 mm Hg)
  Log Koa (Koawin est  ): 13.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00843 
       Octanol/air (Koa) model:  5.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.233 
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1234 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3444
      Log Koc:  3.537 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+011  hours   (4.358E+009 days)
    Half-Life from Model Lake : 1.141E+012  hours   (4.754E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.51e-007       14.2         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement