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Search term: JZOMCWIDFPUMDU-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-{3-[(3'-Fluoro-3,5-dimethyl-4-biphenylyl)oxy]propyl}-3-methyl-1,2-oxazole | C21H22FNO2

5-{3-[(3'-Fluoro-3,5-dimethyl-4-biphenylyl)oxy]propyl}-3-methyl-1,2-oxazole

  • Molecular FormulaC21H22FNO2
  • Average mass339.403 Da
  • Monoisotopic mass339.163452 Da
  • ChemSpider ID450156

More details:

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

5-{3-[(3'-Fluor-3,5-dimethyl-4-biphenylyl)oxy]propyl}-3-methyl-1,2-oxazol [German] [ACD/IUPAC Name]
5-{3-[(3'-Fluoro-3,5-dimethyl-4-biphenylyl)oxy]propyl}-3-methyl-1,2-oxazole [ACD/IUPAC Name]
5-{3-[(3'-Fluoro-3,5-diméthyl-4-biphénylyl)oxy]propyl}-3-méthyl-1,2-oxazole [French] [ACD/IUPAC Name]
5-{3-[(3'-fluoro-3,5-dimethylbiphenyl-4-yl)oxy]propyl}-3-methyl-1,2-oxazole
Isoxazole, 5-[3-[(3'-fluoro-3,5-dimethyl[1,1'-biphenyl]-4-yl)oxy]propyl]-3-methyl- [ACD/Index Name]
5-[3-(3'-fluoro-3,5-dimethyl-biphenyl-4-yloxy)-propyl]-3-methyl-isoxazole
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL320168/

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

AIDS192641 [DBID]
AIDS-192641 [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: 477.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 242.6±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 96.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11758.48
ACD/KOC (pH 5.5): 28519.76
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11758.48
ACD/KOC (pH 7.4): 28519.76
Polar Surface Area: 35 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 301.5±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.01684
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -5.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1266
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6847  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1745  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1400
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8390
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (Koawin est  ): 12.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5727 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.367E+006
      Log Koc:  6.374 

 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 = 4.376 (BCF = 2.375e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+004  hours   (781.7 days)
    Half-Life from Model Lake : 2.048E+005  hours   (8534 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0108          2.83         1000       
   Water     0.958           4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  55.2            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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