ChemSpider 2D Image | 2-[4-(4-Chlorophenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazole | C15H10ClN3O4

2-[4-(4-Chlorophenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazole

  • Molecular FormulaC15H10ClN3O4
  • Average mass331.711 Da
  • Monoisotopic mass331.035980 Da
  • ChemSpider ID818347

More details:






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

1,3,4-Oxadiazole, 2-[4-(4-chlorophenoxy)-3-nitrophenyl]-5-methyl- [ACD/Index Name]
2-[4-(4-Chlorophenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[4-(4-Chlorophénoxy)-3-nitrophényl]-5-méthyl-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[4-(4-Chlorphenoxy)-3-nitrophenyl]-5-methyl-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
1-(4-chlorophenoxy)-4-(5-methyl(1,3,4-oxadiazol-2-yl))-2-nitrobenzene
2-[4-(4-Chloro-phenoxy)-3-nitro-phenyl]-5-methyl-[1,3,4]oxadiazole
431983-40-3 [RN]

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

MLS000665193 [DBID]
SMR000270417 [DBID]
ZINC00536110 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 466.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 235.6±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 285.05
    ACD/KOC (pH 5.5): 1989.92
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 285.05
    ACD/KOC (pH 7.4): 1989.92
    Polar Surface Area: 94 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 234.6±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) =  2.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  483.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  205.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.63E-010  (Modified Grain method)
        Subcooled liquid VP: 6.96E-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):  10.36
           log Kow used: 2.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.3796 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.55E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.636E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.92  (KowWin est)
      Log Kaw used:  -9.198  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.118
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2887
       Biowin2 (Non-Linear Model)     :   0.0323
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9570  (months      )
       Biowin4 (Primary Survey Model) :   3.1040  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1619
       Biowin6 (MITI Non-Linear Model):   0.0007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6420
     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):  9.28E-006 Pa (6.96E-008 mm Hg)
      Log Koa (Koawin est  ): 12.118
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.323 
           Octanol/air (Koa) model:  0.322 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.921 
           Mackay model           :  0.963 
           Octanol/air (Koa) model:  0.963 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   5.5571 E-12 cm3/molecule-sec
          Half-Life =     1.925 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    23.097 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.761E+004
          Log Koc:  4.246 
    
     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 = 1.551 (BCF = 35.56)
           log Kow used: 2.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  6.88E+007  hours   (2.867E+006 days)
        Half-Life from Model Lake : 7.505E+008  hours   (3.127E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.06  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.95  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       0.00145         46.2         1000       
       Water     11.1            1.44e+003    1000       
       Soil      88.6            2.88e+003    1000       
       Sediment  0.231           1.3e+004     0          
         Persistence Time: 2.64e+003 hr
    
    
    
    
                        

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