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ChemSpider 2D Image | 2-(4-Chlorophenyl)-5-(2-phenylethyl)-1,3,4-oxadiazole | C16H13ClN2O

2-(4-Chlorophenyl)-5-(2-phenylethyl)-1,3,4-oxadiazole

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID728030

More details:






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

1,3,4-Oxadiazole, 2-(4-chlorophenyl)-5-(2-phenylethyl)- [ACD/Index Name]
2-(4-Chlorophenyl)-5-(2-phenylethyl)-1,3,4-oxadiazole [ACD/IUPAC Name]
2-(4-Chlorophényl)-5-(2-phényléthyl)-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-5-(2-phenylethyl)-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-(4-chlorophenyl)-5-phenethyl-1,3,4-oxadiazole

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

AN-329/42342642 [DBID]
ZINC00359180 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 220.1±31.5 °C
Index of Refraction: 1.598
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 578.84
ACD/KOC (pH 5.5): 3304.01
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 578.84
ACD/KOC (pH 7.4): 3304.01
Polar Surface Area: 39 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 229.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  4.859
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.280E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -6.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6670
   Biowin2 (Non-Linear Model)     :   0.4758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2356  (months      )
   Biowin4 (Primary Survey Model) :   3.1394  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1662
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4505
 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):  0.000231 Pa (1.73E-006 mm Hg)
  Log Koa (Koawin est  ): 10.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.013 
       Octanol/air (Koa) model:  0.00383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.32 
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  0.234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1317 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.489E+004
      Log Koc:  4.874 

 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 = 2.448 (BCF = 280.3)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.119E+004  hours   (2133 days)
    Half-Life from Model Lake : 5.586E+005  hours   (2.328E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.0967          21.2         1000       
   Water     9.39            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  3.51            1.3e+004     0          
     Persistence Time: 2.55e+003 hr




                    

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