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ChemSpider 2D Image | 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-ethyl-1,2,4-oxadiazole-5-carboxamide | C9H10ClN5O2


  • Molecular FormulaC9H10ClN5O2
  • Average mass255.661 Da
  • Monoisotopic mass255.052307 Da
  • ChemSpider ID12521082

More details:

Date of deprecation: 17:32, May 20, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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-ethyl- [ACD/Index Name]
3-[(4-Chlor-1H-pyrazol-1-yl)methyl]-N-ethyl-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-ethyl-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-[(4-Chloro-1H-pyrazol-1-yl)méthyl]-N-éthyl-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.69
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 51.69
Polar Surface Area: 86 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 59.8±7.0 dyne/cm
Molar Volume: 162.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-008  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  4703
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9771e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.787E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -11.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6536
   Biowin2 (Non-Linear Model)     :   0.5135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0949
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3858
 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):  0.000384 Pa (2.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00781 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.22 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7553 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.7
      Log Koc:  1.722 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.806E+010  hours   (1.586E+009 days)
    Half-Life from Model Lake : 4.152E+011  hours   (1.73E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.48e-007       6.46         1000       
   Water     42.7            900          1000       
   Soil      57.2            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr


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