ChemSpider 2D Image | MFCD00418085 | C15H11N3O3

MFCD00418085

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID731131

More details:

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

1,3,4-Oxadiazole, 2-(4-methylphenyl)-5-(4-nitrophenyl)- [ACD/Index Name]
2-(4-Methylphenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Méthylphényl)-5-(4-nitrophényl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-NITROPHENYL)-5-(4-TOLYL)-1,3,4-OXADIAZOLE
2-(4-Nitro-phenyl)-5-p-tolyl-[1,3,4]oxadiazole
62507-52-2 [RN]
MFCD00418085
2-(4-Nitrophenyl)-5-(p-tolyl)-1,3,4-oxadiazole

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

BAS 00090368 [DBID]
ZINC00364002 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 235.3±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 75.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 564.26
    ACD/KOC (pH 5.5): 3244.25
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 564.26
    ACD/KOC (pH 7.4): 3244.25
    Polar Surface Area: 85 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 217.4±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  24.77
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -8.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3633
   Biowin2 (Non-Linear Model)     :   0.0513
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2050
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5132
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.0552 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7118 E-12 cm3/molecule-sec
      Half-Life =     1.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.592E+004
      Log Koc:  4.414 

 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 = 1.476 (BCF = 29.93)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.336E+007  hours   (5.566E+005 days)
    Half-Life from Model Lake : 1.457E+008  hours   (6.072E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.00419         29.5         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.215           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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