ChemSpider 2D Image | 2-[(4-Bromo-3-methylphenoxy)methyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole | C18H15BrN2O2

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

  • Molecular FormulaC18H15BrN2O2
  • Average mass371.228 Da
  • Monoisotopic mass370.031677 Da
  • ChemSpider ID4790197

  • 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-bromo-3-methylphenoxy)methyl]-5-[(E)-2-phenylethenyl]- [ACD/Index Name]
2-[(4-Brom-3-methylphenoxy)methyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazol [German] [ACD/IUPAC Name]
2-[(4-Bromo-3-methylphenoxy)methyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole [ACD/IUPAC Name]
2-[(4-Bromo-3-méthylphénoxy)méthyl]-5-[(E)-2-phénylvinyl]-1,3,4-oxadiazole [French] [ACD/IUPAC Name]
2-(4-Bromo-3-methyl-phenoxymethyl)-5-styryl-[1,3,4]oxadiazole
2-[(4-bromo-3-methylphenoxy)methyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole
4-{[5-((1E)-2-phenylvinyl)(1,3,4-oxadiazol-2-yl)]methoxy}-1-bromo-2-methylbenzene
4-bromo-3-methylphenyl [5-(2-phenylvinyl)-1,3,4-oxadiazol-2-yl]methyl ether
4-bromo-3-methylphenyl {5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl}methyl ether
671793-82-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42344185 [DBID]
ZINC04657202 [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: 523.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 270.4±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1236.56
    ACD/KOC (pH 5.5): 5688.61
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1236.56
    ACD/KOC (pH 7.4): 5688.61
    Polar Surface Area: 48 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 259.0±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  0.4545
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.622E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.6646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1318  (months      )
   Biowin4 (Primary Survey Model) :   3.1721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0336
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0573
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1567 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.7567 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.399 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): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.384E+004
      Log Koc:  4.972 

 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 = 2.912 (BCF = 815.7)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.175E+006  hours   (3.406E+005 days)
    Half-Life from Model Lake : 8.918E+007  hours   (3.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.00334         1.27         1000       
   Water     7.6             1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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