ChemSpider 2D Image | N-{3-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-oxadiazol-5-yl}acetamide | C10H8N4O5

N-{3-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-oxadiazol-5-yl}acetamide

  • Molecular FormulaC10H8N4O5
  • Average mass264.194 Da
  • Monoisotopic mass264.049469 Da
  • ChemSpider ID4945200
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetamide, N-[3-[(E)-2-(5-nitro-2-furanyl)ethenyl]-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
N-{3-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-oxadiazol-5-yl}acetamid [German] [ACD/IUPAC Name]
N-{3-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-oxadiazol-5-yl}acetamide [ACD/IUPAC Name]
N-{3-[(E)-2-(5-Nitro-2-furyl)vinyl]-1,2,4-oxadiazol-5-yl}acétamide [French] [ACD/IUPAC Name]
22508-01-6 [RN]
34457-18-6 [RN]
Acetamide, N-(3-(2-(5-nitro-2-furanyl)ethenyl)-1,2,4-oxadiazol-5-yl)-
Acetamide, N-(3-(2-(5-nitro-2-furanyl)ethenyl)-1,2,4-oxadiazol-5-yl)-, (E)-
Fuvinazole
N-(3-(2-(5-Nitro-2-furyl)vinyl)-1,2,4-oxadiazol-5-yl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S 72055 [DBID]
S-72055 [DBID]

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: 1.696
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.25
ACD/KOC (pH 5.5): 97.97
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 97.97
Polar Surface Area: 127 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 74.0±3.0 dyne/cm
Molar Volume: 169.6±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  812.5
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -13.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5269
   Biowin2 (Non-Linear Model)     :   0.3635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3633
 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):  9.71E-005 Pa (7.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  35.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2608 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.8608 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.967 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.3
      Log Koc:  2.246 

 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 = 0.197 (BCF = 1.574)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.916E+011  hours   (1.632E+010 days)
    Half-Life from Model Lake : 4.272E+012  hours   (1.78E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.69e-008       1.4          1000       
   Water     38.6            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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