ChemSpider 2D Image | 2,2'-(1,3-Phenylene)bis(5-phenyl-1,3,4-oxadiazole) | C22H14N4O2

2,2'-(1,3-Phenylene)bis(5-phenyl-1,3,4-oxadiazole)

  • Molecular FormulaC22H14N4O2
  • Average mass366.372 Da
  • Monoisotopic mass366.111664 Da
  • ChemSpider ID900814

More details:

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

1,3,4-Oxadiazole, 2,2'-(1,3-phenylene)bis[5-phenyl- [ACD/Index Name]
2,2'-(1,3-Phenylen)bis(5-phenyl-1,3,4-oxadiazol) [German] [ACD/IUPAC Name]
2,2'-(1,3-Phenylene)bis(5-phenyl-1,3,4-oxadiazole) [ACD/IUPAC Name]
2,2'-(1,3-Phénylène)bis(5-phényl-1,3,4-oxadiazole) [French] [ACD/IUPAC Name]
2-phenyl-5-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
1,3-Bis(2-phenyl-1,3,4-oxadiazole-5-yl)benzene
2,2'-benzene-1,3-diylbis(5-phenyl-1,3,4-oxadiazole)
2-phenyl-5-[3-(5-phenyl(1,3,4-oxadiazol-2-yl))phenyl]-1,3,4-oxadiazole
3477-75-6 [RN]
AC1LKVI7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11629064 [DBID]
BAS 00132899 [DBID]
BIM-0013313.P001 [DBID]
CBMicro_013275 [DBID]
MLS000060890 [DBID]
SMR000069118 [DBID]
ZINC00728262 [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: 593.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 315.0±26.9 °C
    Index of Refraction: 1.620
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2743.25
    ACD/KOC (pH 5.5): 10062.50
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2743.25
    ACD/KOC (pH 7.4): 10062.50
    Polar Surface Area: 78 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 289.1±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  15.53
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -11.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8293
   Biowin2 (Non-Linear Model)     :   0.8029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2628
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0636
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 14.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  96.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6593 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+006
      Log Koc:  6.066 

 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 = 1.555 (BCF = 35.93)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+010  hours   (8.827E+008 days)
    Half-Life from Model Lake : 2.311E+011  hours   (9.629E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00388         12.4         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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