ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-5-[3-(4-nitro-1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazole | C15H13N5O5

3-(1,3-Benzodioxol-5-yl)-5-[3-(4-nitro-1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazole

  • Molecular FormulaC15H13N5O5
  • Average mass343.294 Da
  • Monoisotopic mass343.091675 Da
  • ChemSpider ID4462209

More details:

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

1,2,4-Oxadiazole, 3-(1,3-benzodioxol-5-yl)-5-[3-(4-nitro-1H-pyrazol-1-yl)propyl]- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-5-[3-(4-nitro-1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5-[3-(4-nitro-1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5-[3-(4-nitro-1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-Benzo[1,3]dioxol-5-yl-5-[3-(4-nitro-pyrazol-1-yl)-propyl]-[1,2,4]oxadiazole
5-{5-[3-(4-nitropyrazolyl)propyl]-1,2,4-oxadiazol-3-yl}-2H-benzo[d]1,3-dioxolene

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

A3961/0168818 [DBID]
ZINC04753327 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 565.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 295.5±32.9 °C
Index of Refraction: 1.738
Molar Refractivity: 84.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.37
ACD/KOC (pH 5.5): 279.52
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.37
ACD/KOC (pH 7.4): 279.52
Polar Surface Area: 121 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 71.8±7.0 dyne/cm
Molar Volume: 209.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  221.8
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2809.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.523E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -10.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3610
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1787  (months      )
   Biowin4 (Primary Survey Model) :   3.1560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3960
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4937
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 11.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.9855 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.928 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.5
      Log Koc:  1.796 

 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 = 0.289 (BCF = 1.944)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   9.6E+008  hours   (4E+007 days)
    Half-Life from Model Lake : 1.047E+010  hours   (4.364E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000118        0.615        1000       
   Water     39              1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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