ChemSpider 2D Image | 5-[(2,3-Dimethylphenoxy)methyl]-3-{4-[(3-fluorobenzyl)oxy]phenyl}-1,2,4-oxadiazole | C24H21FN2O3

5-[(2,3-Dimethylphenoxy)methyl]-3-{4-[(3-fluorobenzyl)oxy]phenyl}-1,2,4-oxadiazole

  • Molecular FormulaC24H21FN2O3
  • Average mass404.434 Da
  • Monoisotopic mass404.153625 Da
  • ChemSpider ID4471178

More details:

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

1,2,4-Oxadiazole, 5-[(2,3-dimethylphenoxy)methyl]-3-[4-[(3-fluorophenyl)methoxy]phenyl]- [ACD/Index Name]
5-[(2,3-Dimethylphenoxy)methyl]-3-{4-[(3-fluorbenzyl)oxy]phenyl}-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
5-[(2,3-Dimethylphenoxy)methyl]-3-{4-[(3-fluorobenzyl)oxy]phenyl}-1,2,4-oxadiazole [ACD/IUPAC Name]
5-[(2,3-Diméthylphénoxy)méthyl]-3-{4-[(3-fluorobenzyl)oxy]phényl}-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
1-[(3-{4-[(3-fluorophenyl)methoxy]phenyl}(1,2,4-oxadiazol-5-yl))methoxy]-2,3-dimethylbenzene
5-(2,3-Dimethyl-phenoxymethyl)-3-[4-(3-fluoro-benzyloxy)-phenyl]-[1,2,4]oxadiazole

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

A4130/0176111 [DBID]
ZINC06667995 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 299.0±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11881.53
ACD/KOC (pH 5.5): 28733.11
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11881.53
ACD/KOC (pH 7.4): 28733.11
Polar Surface Area: 57 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 330.1±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.01067
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.085E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -8.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1182
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2949  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6158
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9159 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.333E+006
      Log Koc:  6.125 

 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 = 4.196 (BCF = 1.571e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.016E+007  hours   (8.401E+005 days)
    Half-Life from Model Lake : 2.199E+008  hours   (9.164E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.00347         2.42         1000       
   Water     0.965           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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