ChemSpider 2D Image | 5-[(E)-2-(2-Chlorophenyl)vinyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole | C16H10ClN3O3

5-[(E)-2-(2-Chlorophenyl)vinyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC16H10ClN3O3
  • Average mass327.722 Da
  • Monoisotopic mass327.041077 Da
  • ChemSpider ID4670988

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Oxadiazole, 5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-nitrophenyl)- [ACD/Index Name]
5-[(E)-2-(2-Chlorophenyl)vinyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[(E)-2-(2-Chlorophényl)vinyl]-3-(4-nitrophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[(E)-2-(2-Chlorphenyl)vinyl]-3-(4-nitrophenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-[(E)-2-(2-chlorophenyl)ethenyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
5-[2-(2-Chloro-phenyl)-vinyl]-3-(4-nitro-phenyl)-[1,2,4]oxadiazole

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

ZINC04978547 [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: 524.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 270.8±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1080.39
ACD/KOC (pH 5.5): 5164.60
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1080.39
ACD/KOC (pH 7.4): 5164.60
Polar Surface Area: 85 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 231.0±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.5128
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1041
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0987  (months      )
   Biowin4 (Primary Survey Model) :   3.1012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3661
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6907
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 12.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1129 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.7129 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.066 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.841 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.816E+004
      Log Koc:  4.945 

 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 = 2.749 (BCF = 561.5)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.76E+006  hours   (3.65E+005 days)
    Half-Life from Model Lake : 9.556E+007  hours   (3.982E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00263         1.43         1000       
   Water     8.02            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  7.56            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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