ChemSpider 2D Image | 5-(2-Chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole | C15H10ClN3O4

5-(2-Chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC15H10ClN3O4
  • Average mass331.711 Da
  • Monoisotopic mass331.035980 Da
  • ChemSpider ID606216

More details:






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

1,2,4-Oxadiazole, 5-(2-chloro-5-nitrophenyl)-3-(4-methoxyphenyl)- [ACD/Index Name]
5-(2-Chlor-5-nitrophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(2-Chloro-5-nitrophenyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(2-Chloro-5-nitrophényl)-3-(4-méthoxyphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
431927-28-5 [RN]
5-(2-Chloro-5-nitro-phenyl)-3-(4-methoxy-phenyl)-[1,2,4]oxadiazole
MFCD03036942

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

EU-0044113 [DBID]
ZINC00070418 [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: 506.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 260.4±32.9 °C
    Index of Refraction: 1.609
    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: 4.46
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 789.15
    ACD/KOC (pH 5.5): 4124.67
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 789.15
    ACD/KOC (pH 7.4): 4124.67
    Polar Surface Area: 94 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 237.0±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) =  3.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.39  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.05E-009  (Modified Grain method)
        Subcooled liquid VP: 1.41E-007 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):  1.872
           log Kow used: 3.79 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.8047 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.39E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.780E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.79  (KowWin est)
      Log Kaw used:  -9.010  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.800
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2341
       Biowin2 (Non-Linear Model)     :   0.0184
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0318  (months      )
       Biowin4 (Primary Survey Model) :   3.1725  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2030
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3498
     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):  1.88E-005 Pa (1.41E-007 mm Hg)
      Log Koa (Koawin est  ): 12.800
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.16 
           Octanol/air (Koa) model:  1.55 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.852 
           Mackay model           :  0.927 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  20.3145 E-12 cm3/molecule-sec
          Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.318 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.883E+004
          Log Koc:  4.275 
    
     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 = 2.221 (BCF = 166.3)
           log Kow used: 3.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.462E+007  hours   (1.859E+006 days)
        Half-Life from Model Lake : 4.867E+008  hours   (2.028E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              21.47  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    21.22  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       0.00104         12.6         1000       
       Water     8.78            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  1.57            1.3e+004     0          
         Persistence Time: 2.88e+003 hr
    
    
    
    
                        

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