ChemSpider 2D Image | 2-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline | C14H10ClN3O

2-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline

  • Molecular FormulaC14H10ClN3O
  • Average mass271.702 Da
  • Monoisotopic mass271.051239 Da
  • ChemSpider ID3414176

More details:

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

120107-40-6 [RN]
2-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]aniline [ACD/IUPAC Name]
2-[5-(4-Chlorophényl)-1,3,4-oxadiazol-2-yl]aniline [French] [ACD/IUPAC Name]
2-[5-(4-Chlorphenyl)-1,3,4-oxadiazol-2-yl]anilin [German] [ACD/IUPAC Name]
Benzenamine, 2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
2-(2-AMINOPHENYL)-5-(4-CHLOROPHENYL)-1,3,4-OXADIAZOLE
2-(5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl)aniline
2-[5-(4-Chloro-phenyl)-[1,3,4]oxadiazol-2-yl]-phenylamine
2-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]phenylamine
AC1N5U7S
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 459.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.9±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 73.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.84
    ACD/KOC (pH 5.5): 1237.74
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.84
    ACD/KOC (pH 7.4): 1237.74
    Polar Surface Area: 65 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 203.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-009  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  241.5
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.946 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.292E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2020
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1820
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6074
 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):  3.43E-005 Pa (2.57E-007 mm Hg)
  Log Koa (Koawin est  ): 11.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0875 
       Octanol/air (Koa) model:  0.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8914 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6209
      Log Koc:  3.793 

 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 = 0.985 (BCF = 9.665)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.183E+008  hours   (9.098E+006 days)
    Half-Life from Model Lake : 2.382E+009  hours   (9.925E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.000217        3.13         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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