ChemSpider 2D Image | 3-(4-Bromophenyl)-5-phenyl-1,2,4-oxadiazole | C14H9BrN2O

3-(4-Bromophenyl)-5-phenyl-1,2,4-oxadiazole

  • Molecular FormulaC14H9BrN2O
  • Average mass301.138 Da
  • Monoisotopic mass299.989807 Da
  • ChemSpider ID4964577

More details:






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

1,2,4-Oxadiazole, 3-(4-bromophenyl)-5-phenyl- [ACD/Index Name]
3-(4-Bromophenyl)-5-phenyl-1,2,4-oxadiazole [ACD/IUPAC Name]
3-(4-Bromophényl)-5-phényl-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-(4-Bromphenyl)-5-phenyl-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
65004-19-5 [RN]
[65004-19-5] [RN]
2-(1-benzhydrylazetidin-3-yl)ethanamine
3-(4-Bromo-phenyl)-5-phenyl-[1,2,4]oxadiazole
5-Benzyl-3-(4-bromophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
HC-6594
More...

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

CCRIS 4693 [DBID]
ZINC06730198 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23195]
    • Safety:

      20/21/22 Novochemy [NC-23195]
      20/21/36/37/39 Novochemy [NC-23195]
      GHS07; GHS09 Novochemy [NC-23195]
      H332; H403 Novochemy [NC-23195]
      P301+P310; P337+P313 Novochemy [NC-23195]
      R52/53 Novochemy [NC-23195]
      Warning Novochemy [NC-23195]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 207.0±29.3 °C
Index of Refraction: 1.614
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1431.48
ACD/KOC (pH 5.5): 6316.97
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1431.48
ACD/KOC (pH 7.4): 6316.97
Polar Surface Area: 39 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 205.4±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-007  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  3.521
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -5.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.2412
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4197  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0570
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.000867 Pa (6.5E-006 mm Hg)
  Log Koa (Koawin est  ): 9.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3582 E-12 cm3/molecule-sec
      Half-Life =     1.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.247E+004
      Log Koc:  4.352 

 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 = 2.488 (BCF = 307.6)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+004  hours   (768.4 days)
    Half-Life from Model Lake : 2.013E+005  hours   (8388 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.275           30.7         1000       
   Water     12.5            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  4.1             8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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