ChemSpider 2D Image | Benzyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate | C22H16N2O3

Benzyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

  • Molecular FormulaC22H16N2O3
  • Average mass356.374 Da
  • Monoisotopic mass356.116089 Da
  • ChemSpider ID1079200

More details:

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

3-(5-Phényl-1,3,4-oxadiazol-2-yl)benzoate de benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(5-phenyl-1,3,4-oxadiazol-2-yl)-, phenylmethyl ester [ACD/Index Name]
Benzyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate [ACD/IUPAC Name]
Benzyl-3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoat [German] [ACD/IUPAC Name]
3-(5-Phenyl-[1,3,4]oxadiazol-2-yl)-benzoic acid benzyl ester
709001-78-5 [RN]
AC1LPFKD
AGN-PC-0K33AA
CHEMBL1352341
HMS1596D11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42979656 [DBID]
MLS000581791 [DBID]
SMR000200320 [DBID]
ZINC01107656 [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: 550.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.0±3.0 kJ/mol
    Flash Point: 286.6±30.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4496.56
    ACD/KOC (pH 5.5): 14332.60
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4496.56
    ACD/KOC (pH 7.4): 14332.60
    Polar Surface Area: 65 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 287.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 3.84E-009 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):  2.157
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.478E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0082
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0550
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1009
 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):  5.12E-007 Pa (3.84E-009 mm Hg)
  Log Koa (Koawin est  ): 13.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86 
       Octanol/air (Koa) model:  6.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4924 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.615E+005
      Log Koc:  5.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.610E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.818  days   
  Kb Half-Life at pH 7:       1.364  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.383 (BCF = 241.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+008  hours   (5.245E+006 days)
    Half-Life from Model Lake : 1.373E+009  hours   (5.722E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0207          17.7         1000       
   Water     11.1            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.63            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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