ChemSpider 2D Image | 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-{2-[(4-methylbenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide | C17H17ClN6O3

3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-{2-[(4-methylbenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC17H17ClN6O3
  • Average mass388.808 Da
  • Monoisotopic mass388.105072 Da
  • ChemSpider ID12519577

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-[2-[(4-methylbenzoyl)amino]ethyl]- [ACD/Index Name]
3-[(4-Chlor-1H-pyrazol-1-yl)methyl]-N-{2-[(4-methylbenzoyl)amino]ethyl}-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-{2-[(4-methylbenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-[(4-Chloro-1H-pyrazol-1-yl)méthyl]-N-{2-[(4-méthylbenzoyl)amino]éthyl}-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
{3-[(4-chloropyrazolyl)methyl](1,2,4-oxadiazol-5-yl)}-N-{2-[(4-methylphenyl)carbonylamino]ethyl}carboxamide
3-(4-Chloro-pyrazol-1-ylmethyl)-[1,2,4]oxadiazole-5-carboxylic acid [2-(4-methyl-benzoylamino)-ethyl]-amide
3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(2-{[(4-methylphenyl)carbonyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide
3-[(4-chloropyrazol-1-yl)methyl]-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
MFCD08094595

    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: 1.680
    Molar Refractivity: 100.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.36
    ACD/KOC (pH 5.5): 130.88
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.36
    ACD/KOC (pH 7.4): 130.88
    Polar Surface Area: 115 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 58.4±7.0 dyne/cm
    Molar Volume: 264.5±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.91E-011 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):  126
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7224.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -15.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.8072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9501  (months      )
   Biowin4 (Primary Survey Model) :   3.4638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0513
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6016
 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):  2.55E-009 Pa (1.91E-011 mm Hg)
  Log Koa (Koawin est  ): 17.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+003 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4552 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  915.3
      Log Koc:  2.962 

 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 = 0.612 (BCF = 4.089)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.065E+014  hours   (1.694E+013 days)
    Half-Life from Model Lake : 4.435E+015  hours   (1.848E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.09e-006       4.63         1000       
   Water     30              1.44e+003    1000       
   Soil      69.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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