ChemSpider 2D Image | 5-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]propyl}-3-(4-methylphenyl)-1,2,4-oxadiazole | C28H38N2O2

5-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]propyl}-3-(4-methylphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC28H38N2O2
  • Average mass434.613 Da
  • Monoisotopic mass434.293335 Da
  • ChemSpider ID3186195

More details:






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

1,2,4-Oxadiazole, 5-[3-[2,4-bis(1,1-dimethylpropyl)phenoxy]propyl]-3-(4-methylphenyl)- [ACD/Index Name]
5-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]propyl}-3-(4-methylphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-{3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]propyl}-3-(4-methylphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
5-{3-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]propyl}-3-(4-méthylphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
5-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
5-{3-[2,4-Bis-(1,1-dimethyl-propyl)-phenoxy]-propyl}-3-p-tolyl-[1,2,4]oxadiazole
5-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl}-3-(4-methylphenyl)-1,2,4-oxadiazole
757200-87-6 [RN]

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

ZINC04685118 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.0±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: 287.1±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 130.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.43
ACD/LogD (pH 5.5): 8.12
ACD/BCF (pH 5.5): 877950.44
ACD/KOC (pH 5.5): 625035.44
ACD/LogD (pH 7.4): 8.12
ACD/BCF (pH 7.4): 877951.38
ACD/KOC (pH 7.4): 625036.13
Polar Surface Area: 48 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 424.3±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) =  9.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  1.166e-005
       log Kow used: 9.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9304e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.278E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.61  (KowWin est)
  Log Kaw used:  -5.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4140
   Biowin2 (Non-Linear Model)     :   0.0389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6066  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0070
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1894
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 14.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7157 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.189E+007
      Log Koc:  7.075 

 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 = 1.240 (BCF = 17.39)
       log Kow used: 9.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6198  hours   (258.3 days)
    Half-Life from Model Lake : 6.779E+004  hours   (2825 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0157          4.69         1000       
   Water     0.717           4.32e+003    1000       
   Soil      42              8.64e+003    1000       
   Sediment  57.3            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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