ChemSpider 2D Image | 3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-{2-[(2-methoxybenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide | C17H17ClN6O4

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

  • Molecular FormulaC17H17ClN6O4
  • Average mass404.808 Da
  • Monoisotopic mass404.099976 Da
  • ChemSpider ID12558048

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-[(2-methoxybenzoyl)amino]ethyl]- [ACD/Index Name]
3-[(4-Chlor-1H-pyrazol-1-yl)methyl]-N-{2-[(2-methoxybenzoyl)amino]ethyl}-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-[(4-Chloro-1H-pyrazol-1-yl)methyl]-N-{2-[(2-methoxybenzoyl)amino]ethyl}-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-[(4-Chloro-1H-pyrazol-1-yl)méthyl]-N-{2-[(2-méthoxybenzoyl)amino]éthyl}-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
{3-[(4-chloropyrazolyl)methyl](1,2,4-oxadiazol-5-yl)}-N-{2-[(2-methoxyphenyl)carbonylamino]ethyl}carboxamide
3-(4-Chloro-pyrazol-1-ylmethyl)-[1,2,4]oxadiazole-5-carboxylic acid [2-(2-methoxy-benzoylamino)-ethyl]-amide
3-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(2-{[(2-methoxyphenyl)carbonyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide
MFCD08094609

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: 1.671
Molar Refractivity: 101.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.44
ACD/KOC (pH 5.5): 101.20
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.44
ACD/KOC (pH 7.4): 101.20
Polar Surface Area: 124 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 270.9±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
    Subcooled liquid VP: 9.18E-012 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):  251.1
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -17.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9314  (months      )
   Biowin4 (Primary Survey Model) :   3.5863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0553
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1314
 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):  1.22E-009 Pa (9.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+003 
       Octanol/air (Koa) model:  6.87E+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 =  71.1114 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 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    :  410.7
      Log Koc:  2.613 

 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 = 0.252 (BCF = 1.789)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.75E+015  hours   (3.229E+014 days)
    Half-Life from Model Lake : 8.455E+016  hours   (3.523E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.87e-007       3.61         1000       
   Water     39.7            1.44e+003    1000       
   Soil      60.2            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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