ChemSpider 2D Image | 3-(2,6-Dichlorophenyl)-5-methyl-N-(2-methyl-2-propanyl)-1,2-oxazole-4-carbohydrazide | C15H17Cl2N3O2

3-(2,6-Dichlorophenyl)-5-methyl-N-(2-methyl-2-propanyl)-1,2-oxazole-4-carbohydrazide

  • Molecular FormulaC15H17Cl2N3O2
  • Average mass342.220 Da
  • Monoisotopic mass341.069794 Da
  • ChemSpider ID2926863

More details:

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

3-(2,6-Dichlorophenyl)-5-methyl-N-(2-methyl-2-propanyl)-1,2-oxazole-4-carbohydrazide [ACD/IUPAC Name]
3-(2,6-Dichlorophényl)-5-méthyl-N-(2-méthyl-2-propanyl)-1,2-oxazole-4-carbohydrazide [French] [ACD/IUPAC Name]
3-(2,6-Dichlorphenyl)-5-methyl-N-(2-methyl-2-propanyl)-1,2-oxazol-4-carbohydrazid [German] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-, 1-(1,1-dimethylethyl)hydrazide [ACD/Index Name]
866041-11-4 [RN]
MFCD04125735 [MDL number]
N-(tert-butyl)-3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolecarbohydrazide
N-tert-butyl-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide

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

    Density: 1.3±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: 1.576
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.20
    ACD/KOC (pH 5.5): 920.94
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.32
    ACD/KOC (pH 7.4): 922.04
    Polar Surface Area: 72 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 262.9±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-009  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  53.88
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  533.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.845E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -12.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0905
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1995
 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):  5.87E-005 Pa (4.4E-007 mm Hg)
  Log Koa (Koawin est  ): 14.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4272 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.918E+004
      Log Koc:  4.692 

 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 = 1.200 (BCF = 15.86)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.649E+010  hours   (1.937E+009 days)
    Half-Life from Model Lake : 5.071E+011  hours   (2.113E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       2.46e-007       10.1         1000       
   Water     12.7            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.59e+003 hr

    Click to predict properties on the Chemicalize site


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