ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-5-[3-(2-naphthyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole | C22H14N4O3

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

  • Molecular FormulaC22H14N4O3
  • Average mass382.372 Da
  • Monoisotopic mass382.106598 Da
  • ChemSpider ID7416196

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-(2-naphthalenyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
3-(1,3-Benzodioxol-5-yl)-5-[3-(2-naphthyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5-[3-(2-naphthyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5-[3-(2-naphtyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[5-(3-(2-naphthyl)pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]-2H-benzo[d]1,3-dioxolane
MFCD08569368

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

ZINC07998482 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 361.9±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 105.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 674.43
ACD/KOC (pH 5.5): 3685.73
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 663.37
ACD/KOC (pH 7.4): 3625.28
Polar Surface Area: 86 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 271.4±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-014  (Modified Grain method)
    Subcooled liquid VP: 1.43E-011 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):  0.8195
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.678E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -13.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8298
   Biowin2 (Non-Linear Model)     :   0.8899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2401  (months      )
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0781
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0224
 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):  1.91E-009 Pa (1.43E-011 mm Hg)
  Log Koa (Koawin est  ): 17.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+003 
       Octanol/air (Koa) model:  1.52E+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 = 184.6751 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 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    :  1.065E+005
      Log Koc:  5.028 

 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 = 2.625 (BCF = 421.4)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+012  hours   (5.768E+010 days)
    Half-Life from Model Lake :  1.51E+013  hours   (6.292E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000437        1.39         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.23            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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