ChemSpider 2D Image | 4-[3-(5-Bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine | C14H10BrN3O2

4-[3-(5-Bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine

  • Molecular FormulaC14H10BrN3O2
  • Average mass332.152 Da
  • Monoisotopic mass330.995636 Da
  • ChemSpider ID1488706

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

4-[3-(5-Brom-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin [German] [ACD/IUPAC Name]
4-[3-(5-Bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridine [ACD/IUPAC Name]
4-[3-(5-Bromo-2-méthoxyphényl)-1,2,4-oxadiazol-5-yl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[3-(5-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
3-(5-bromo-2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole
838402-50-9 [RN]
AC1LZ9QI
AGN-PC-0KAJ0Q
c14h10brn3o2
CHEMBL1321950
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000100319 [DBID]
SMR000082593 [DBID]
ZINC02330800 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 503.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 258.1±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 224.08
ACD/KOC (pH 5.5): 1675.00
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 224.09
ACD/KOC (pH 7.4): 1675.08
Polar Surface Area: 61 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 222.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-006 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):  20.38
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  684.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.326E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -9.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4564
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0569  (months      )
   Biowin4 (Primary Survey Model) :   3.2734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1104
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9076
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  1.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8755 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.633E+004
      Log Koc:  4.213 

 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 = 1.635 (BCF = 43.17)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+008  hours   (1.041E+007 days)
    Half-Life from Model Lake : 2.726E+009  hours   (1.136E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       4.03e-005       26           1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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