ChemSpider 2D Image | 2-[(4-Bromophenoxy)methyl]-5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-oxadiazole | C18H15BrN2O3

2-[(4-Bromophenoxy)methyl]-5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-oxadiazole

  • Molecular FormulaC18H15BrN2O3
  • Average mass387.227 Da
  • Monoisotopic mass386.026611 Da
  • ChemSpider ID4782068

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,4-Oxadiazole, 2-[(4-bromophenoxy)methyl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]- [ACD/Index Name]
2-[(4-Bromophenoxy)methyl]-5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Bromophénoxy)méthyl]-5-[(E)-2-(4-méthoxyphényl)vinyl]-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-[(4-Bromphenoxy)methyl]-5-[(E)-2-(4-methoxyphenyl)vinyl]-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
1-({5-[(1E)-2-(4-methoxyphenyl)vinyl](1,3,4-oxadiazol-2-yl)}methoxy)-4-bromobenzene
2-(4-Bromo-phenoxymethyl)-5-[2-(4-methoxy-phenyl)-vinyl]-[1,3,4]oxadiazole
2-[(4-bromophenoxy)methyl]-5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-oxadiazole
4-((E)-2-{5-[(4-bromophenoxy)methyl]-1,3,4-oxadiazol-2-yl}ethenyl)phenyl methyl ether
671793-98-9 [RN]
MFCD05023170
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42344073 [DBID]
ZINC04657197 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 550.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 286.9±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 97.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1419.46
    ACD/KOC (pH 5.5): 6278.98
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1419.46
    ACD/KOC (pH 7.4): 6278.98
    Polar Surface Area: 57 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 266.8±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.9072
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -9.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7167
   Biowin2 (Non-Linear Model)     :   0.5814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0912  (months      )
   Biowin4 (Primary Survey Model) :   3.2898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1402
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1947
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  13.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3075 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.9075 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.376 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.272 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.04E+004
      Log Koc:  4.606 

 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 = 2.552 (BCF = 356.8)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.557E+008  hours   (6.487E+006 days)
    Half-Life from Model Lake : 1.698E+009  hours   (7.077E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000404        1.22         1000       
   Water     8.24            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.21            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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