ChemSpider 2D Image | 1,2,4-Oxadiazole, 5-(4-bromo-3-methylphenoxy)methyl-3-phenyl- | C16H13BrN2O2

1,2,4-Oxadiazole, 5-(4-bromo-3-methylphenoxy)methyl-3-phenyl-

  • Molecular FormulaC16H13BrN2O2
  • Average mass345.191 Da
  • Monoisotopic mass344.016022 Da
  • ChemSpider ID506922

More details:

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

1,2,4-Oxadiazole, 5-(4-bromo-3-methylphenoxy)methyl-3-phenyl-
1,2,4-Oxadiazole, 5-[(4-bromo-3-methylphenoxy)methyl]-3-phenyl- [ACD/Index Name]
5-[(4-Brom-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-[(4-Bromo-3-methylphenoxy)methyl]-3-phenyl-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[(4-Bromo-3-méthylphénoxy)méthyl]-3-phényl-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
352346-48-6 [RN]
5-(4-Bromo-3-methyl-phenoxymethyl)-3-phenyl-[1,2,4]oxadiazole

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

AG-670/36002027 [DBID]
BIM-0047106.P001 [DBID]
CBMicro_047161 [DBID]
ZINC00341669 [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: 487.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 248.9±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 83.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2094.99
ACD/KOC (pH 5.5): 8296.56
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2094.99
ACD/KOC (pH 7.4): 8296.56
Polar Surface Area: 48 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 241.1±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.6262
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.692E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7875
   Biowin2 (Non-Linear Model)     :   0.7414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.2097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0987
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0897
 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):  0.000263 Pa (1.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0114 
       Octanol/air (Koa) model:  0.0815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.292 
       Mackay model           :  0.477 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3109 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.816E+004
      Log Koc:  4.450 

 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 = 2.928 (BCF = 848.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+005  hours   (1.199E+004 days)
    Half-Life from Model Lake :  3.14E+006  hours   (1.308E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.0213          8.76         1000       
   Water     7.55            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3e+003 hr

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