ChemSpider 2D Image | 5-{3-[2,6-Dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole | C19H22N2O3

5-{3-[2,6-Dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole

  • Molecular FormulaC19H22N2O3
  • Average mass326.390 Da
  • Monoisotopic mass326.163055 Da
  • ChemSpider ID395037

More details:

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

2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL
5-{3-[2,6-Dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methyl-1,2-oxazol [German] [ACD/IUPAC Name]
5-{3-[2,6-Dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methyl-1,2-oxazole [ACD/IUPAC Name]
5-{3-[2,6-Diméthyl-4-(2-méthyl-1,3-oxazol-4-yl)phénoxy]propyl}-3-méthyl-1,2-oxazole [French] [ACD/IUPAC Name]
5-{3-[2,6-Dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole
Isoxazole, 5-[3-[2,6-dimethyl-4-(2-methyl-4-oxazolyl)phenoxy]propyl]-3-methyl- [ACD/Index Name]
4-{3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl}-2-methyl-1,3-oxazole
W03
WIN65099

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

AIDS196514 [DBID]
AIDS-196514 [DBID]
WIN 65099 [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: 481.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 244.9±28.7 °C
Index of Refraction: 1.544
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.01
ACD/KOC (pH 5.5): 2554.13
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.07
ACD/KOC (pH 7.4): 2554.51
Polar Surface Area: 61 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 289.6±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.3363
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.972E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -8.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9974
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0455  (months      )
   Biowin4 (Primary Survey Model) :   3.1113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1782
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9245
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 13.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  12.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.1013 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.283E+006
      Log Koc:  6.108 

 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 = 3.273 (BCF = 1877)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+007  hours   (6.208E+005 days)
    Half-Life from Model Lake : 1.625E+008  hours   (6.772E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000471        2.31         1000       
   Water     5.53            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  23.8            1.3e+004     0          
     Persistence Time: 3.69e+003 hr

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