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ChemSpider 2D Image | 5-Benzyl-3-(4-nitrophenyl)-1,2,4-oxadiazole | C15H11N3O3

5-Benzyl-3-(4-nitrophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC15H11N3O3
  • Average mass281.266 Da
  • Monoisotopic mass281.080048 Da
  • ChemSpider ID954709

More details:






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

1,2,4-Oxadiazole, 3-(4-nitrophenyl)-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-3-(4-nitrophenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-Benzyl-3-(4-nitrophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-Benzyl-3-(4-nitrophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
431908-57-5 [RN]
HC-6617
MFCD03142503 [MDL number]

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

EU-0044142 [DBID]
ZINC00858900 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 482.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 245.4±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.74
ACD/KOC (pH 5.5): 2003.35
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.74
ACD/KOC (pH 7.4): 2003.35
Polar Surface Area: 85 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 215.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  5.861
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -7.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4914
   Biowin2 (Non-Linear Model)     :   0.2464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2940
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1405
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.0344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2024 E-12 cm3/molecule-sec
      Half-Life =     1.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.891E+004
      Log Koc:  4.461 

 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 = 2.041 (BCF = 109.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+006  hours   (6.453E+004 days)
    Half-Life from Model Lake :  1.69E+007  hours   (7.04E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00733         25.2         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.966           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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