ChemSpider 2D Image | CHEMBRDG-BB 9032783 | C13H10N4O

CHEMBRDG-BB 9032783

  • Molecular FormulaC13H10N4O
  • Average mass238.245 Da
  • Monoisotopic mass238.085464 Da
  • ChemSpider ID4964140

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

2-(5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl)aniline
2-[5-(4-Pyridinyl)-1,3,4-oxadiazol-2-yl]anilin [German] [ACD/IUPAC Name]
2-[5-(4-Pyridinyl)-1,3,4-oxadiazol-2-yl]aniline [ACD/IUPAC Name]
2-[5-(4-Pyridinyl)-1,3,4-oxadiazol-2-yl]aniline [French] [ACD/IUPAC Name]
2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline
54754-58-4 [RN]
Benzenamine, 2-[5-(4-pyridinyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
CHEMBRDG-BB 9032783
[54754-58-4] [RN]
2-(5-(4-pyridyl)-1,3,4-oxadiazol-2-yl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13307928 [DBID]
ZINC04998600 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.12
ACD/KOC (pH 5.5): 195.23
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.13
ACD/KOC (pH 7.4): 195.24
Polar Surface Area: 78 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 184.7±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  1.364e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.459E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -12.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2458
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1221
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  7.32E-005 Pa (5.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.041 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.597 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5452 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3834
      Log Koc:  3.584 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+011  hours   (4.821E+009 days)
    Half-Life from Model Lake : 1.262E+012  hours   (5.26E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.26e-007       3.15         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 993 hr




                    

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