ChemSpider 2D Image | 5-[(4-Isopropylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole | C19H20N2O2

5-[(4-Isopropylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC19H20N2O2
  • Average mass308.374 Da
  • Monoisotopic mass308.152466 Da
  • ChemSpider ID698399

More details:

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

1,2,4-Oxadiazole, 5-[[4-(1-methylethyl)phenoxy]methyl]-3-(4-methylphenyl)- [ACD/Index Name]
5-[(4-Isopropylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-[(4-Isopropylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[(4-Isopropylphénoxy)méthyl]-3-(4-méthylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
1-(methylethyl)-4-{[3-(4-methylphenyl)(1,2,4-oxadiazol-5-yl)]methoxy}benzene
3-(4-methylphenyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
3-(4-methylphenyl)-5-{[4-(propan-2-yl)phenoxy]methyl}-1,2,4-oxadiazole
442651-22-1 [RN]
5-(4-Isopropyl-phenoxymethyl)-3-p-tolyl-[1,2,4]oxadiazole
AC1LGOXK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00303726 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 463.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 234.0±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2002.85
    ACD/KOC (pH 5.5): 8033.73
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2002.85
    ACD/KOC (pH 7.4): 8033.73
    Polar Surface Area: 48 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 275.0±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-008  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  0.3407
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.349E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.8841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3099  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0325
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3690
 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):  0.000309 Pa (2.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0097 
       Octanol/air (Koa) model:  0.0618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.437 
       Octanol/air (Koa) model:  0.832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1377 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.046 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.412E+004
      Log Koc:  4.925 

 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 = 3.364 (BCF = 2314)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.558E+004  hours   (2316 days)
    Half-Life from Model Lake : 6.064E+005  hours   (2.527E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0724          6.09         1000       
   Water     7.78            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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