ChemSpider 2D Image | 5-(2-Chloro-4-nitrophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole | C14H7ClN4O5

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

  • Molecular FormulaC14H7ClN4O5
  • Average mass346.682 Da
  • Monoisotopic mass346.010498 Da
  • ChemSpider ID1179320

More details:

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

1,2,4-Oxadiazole, 5-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)- [ACD/Index Name]
5-(2-Chlor-4-nitrophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-(2-Chloro-4-nitrophenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-(2-Chloro-4-nitrophényl)-3-(3-nitrophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
401580-28-7 [RN]
5-(2-Chloro-4-nitro-phenyl)-3-(3-nitro-phenyl)-[1,2,4]oxadiazole
c14h7cln4o5

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

ZINC05019697 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 545.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 283.6±32.9 °C
    Index of Refraction: 1.649
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 655.33
    ACD/KOC (pH 5.5): 3610.96
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 655.33
    ACD/KOC (pH 7.4): 3610.96
    Polar Surface Area: 131 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 224.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  2.554
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2100
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8873  (months      )
   Biowin4 (Primary Survey Model) :   2.9655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6307
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6623
 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):  2.95E-006 Pa (2.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4196 E-12 cm3/molecule-sec
      Half-Life =     2.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.051E+004
      Log Koc:  4.484 

 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 = 2.018 (BCF = 104.3)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.813E+008  hours   (2.839E+007 days)
    Half-Life from Model Lake : 7.433E+009  hours   (3.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000443        58.1         1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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