ChemSpider 2D Image | 3-{5-[4-(Benzyloxy)phenyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}propanenitrile | C18H15N3O3

3-{5-[4-(Benzyloxy)phenyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}propanenitrile

  • Molecular FormulaC18H15N3O3
  • Average mass321.330 Da
  • Monoisotopic mass321.111328 Da
  • ChemSpider ID2299958

More details:

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

1,3,4-Oxadiazole-3(2H)-propanenitrile, 2-oxo-5-(4-(phenylmethoxy)phenyl)-
1,3,4-Oxadiazole-3(2H)-propanenitrile, 2-oxo-5-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
3-{5-[4-(Benzyloxy)phenyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}propanenitrile [ACD/IUPAC Name]
3-{5-[4-(Benzyloxy)phényl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}propanenitrile [French] [ACD/IUPAC Name]
3-{5-[4-(Benzyloxy)phenyl]-2-oxo-1,3,4-oxadiazol-3(2H)-yl}propannitril [German] [ACD/IUPAC Name]
147807-20-3 [RN]
3-(5-(4-(Benzyloxy)phenyl)-2-oxo-1,3,4-oxadiazol-3(2H)-yl)propanenitrile
3-[5-(4-Benzyloxy-phenyl)-2-oxo-[1,3,4]oxadiazol-3-yl]-propionitrile
5-(4-(benzyloxy)phenyl)-3-(2-cyanoethyl)-1,3,4-oxadiazol-2(3H)-one
5-Bzph-oxdo

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

MD 230254 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.25
ACD/KOC (pH 5.5): 472.55
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.25
ACD/KOC (pH 7.4): 472.55
Polar Surface Area: 75 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 259.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  7.478
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.651E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1616
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1401
   Biowin6 (MITI Non-Linear Model):   0.0330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4181
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 15.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3990 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.296E+004
      Log Koc:  4.361 

 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 = 1.847 (BCF = 70.31)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.4E+010  hours   (2.666E+009 days)
    Half-Life from Model Lake : 6.981E+011  hours   (2.909E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       9.34e-006       6.86         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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