Found 130 results

Search term: MF = 'C_{16}H_{12}Br_{2}N_{2}O_{2}'
ChemSpider 2D Image | 5-[(4-Bromo-3-methylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole | C16H12Br2N2O2

5-[(4-Bromo-3-methylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole

  • Molecular FormulaC16H12Br2N2O2
  • Average mass424.087 Da
  • Monoisotopic mass421.926544 Da
  • ChemSpider ID1540265

More details:

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

1,2,4-Oxadiazole, 5-[(4-bromo-3-methylphenoxy)methyl]-3-(4-bromophenyl)- [ACD/Index Name]
5-[(4-Brom-3-methylphenoxy)methyl]-3-(4-bromphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-[(4-Bromo-3-methylphenoxy)methyl]-3-(4-bromophenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[(4-Bromo-3-méthylphénoxy)méthyl]-3-(4-bromophényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-(4-Bromo-3-methyl-phenoxymethyl)-3-(4-bromo-phenyl)-[1,2,4]oxadiazole
519035-27-9 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 521.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 269.2±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 90.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6491.44
    ACD/KOC (pH 5.5): 18640.84
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6491.44
    ACD/KOC (pH 7.4): 18640.84
    Polar Surface Area: 48 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 257.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.03562
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.478E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5115
   Biowin2 (Non-Linear Model)     :   0.0281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8570  (months      )
   Biowin4 (Primary Survey Model) :   2.9374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0225
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0330
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  1.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8944 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.561E+004
      Log Koc:  4.659 

 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 = 3.614 (BCF = 4109)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.985E+005  hours   (3.327E+004 days)
    Half-Life from Model Lake : 8.711E+006  hours   (3.63E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.0163          9.54         1000       
   Water     3.8             1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.25e+003 hr

    Click to predict properties on the Chemicalize site


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