ChemSpider 2D Image | N-Ethyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide | C9H10N6O4

N-Ethyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC9H10N6O4
  • Average mass266.214 Da
  • Monoisotopic mass266.076355 Da
  • ChemSpider ID4457544

More details:

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

1,2,4-Oxadiazole-5-carboxamide, N-ethyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
N-Ethyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
N-Ethyl-3-[(4-nitro-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
N-Éthyl-3-[(4-nitro-1H-pyrazol-1-yl)méthyl]-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
3-(4-Nitro-pyrazol-1-ylmethyl)-[1,2,4]oxadiazole-5-carboxylic acid ethylamide
MFCD06014918
N-ethyl{3-[(4-nitropyrazolyl)methyl](1,2,4-oxadiazol-5-yl)}carboxamide

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

A3817/0162064 [DBID]
ZINC04721603 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 62.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.67
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.67
Polar Surface Area: 132 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 76.2±7.0 dyne/cm
Molar Volume: 158.5±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) =  -0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  416.1
       log Kow used: -0.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0727e+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 :   1.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.245E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (KowWin est)
  Log Kaw used:  -14.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5259
   Biowin2 (Non-Linear Model)     :   0.3569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1303
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1976
 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):  4.69E-005 Pa (3.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0639 
       Octanol/air (Koa) model:  41.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9300 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.53
      Log Koc:  1.574 

 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: -0.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.292E+012  hours   (3.038E+011 days)
    Half-Life from Model Lake : 7.955E+013  hours   (3.315E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.7e-009        13.6         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 981 hr

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