ChemSpider 2D Image | 2-[4-(3,5-Dimethylphenoxy)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole | C22H17N3O4

2-[4-(3,5-Dimethylphenoxy)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole

  • Molecular FormulaC22H17N3O4
  • Average mass387.388 Da
  • Monoisotopic mass387.121918 Da
  • ChemSpider ID959453

More details:

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

1,3,4-Oxadiazole, 2-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]-5-phenyl- [ACD/Index Name]
2-[4-(3,5-Dimethyl-phenoxy)-3-nitro-phenyl]-5-phenyl-[1,3,4]oxadiazole
2-[4-(3,5-Dimethylphenoxy)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[4-(3,5-Dimethylphenoxy)-3-nitrophenyl]-5-phenyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[4-(3,5-Diméthylphénoxy)-3-nitrophényl]-5-phényl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
1-(3,5-dimethylphenoxy)-2-nitro-4-(5-phenyl(1,3,4-oxadiazol-2-yl))benzene
355397-66-9 [RN]

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

BAS 01859933 [DBID]
MLS000566581 [DBID]
SMR000177182 [DBID]
ZINC00868180 [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: 535.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 277.8±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.89
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14300.31
    ACD/KOC (pH 5.5): 32808.32
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14300.31
    ACD/KOC (pH 7.4): 32808.32
    Polar Surface Area: 94 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 304.2±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.27E-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):  0.1795
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.5500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9877  (months      )
   Biowin4 (Primary Survey Model) :   3.1254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2594
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7751
 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):  4.36E-008 Pa (3.27E-010 mm Hg)
  Log Koa (Koawin est  ): 14.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  68.8 
       Octanol/air (Koa) model:  132 
   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 =  33.5014 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.831 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    :  6.652E+005
      Log Koc:  5.823 

 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 = 2.834 (BCF = 682.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.511E+008  hours   (2.713E+007 days)
    Half-Life from Model Lake : 7.102E+009  hours   (2.959E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.0269          7.66         1000       
   Water     8.07            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  9.81            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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