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ChemSpider 2D Image | 4-(4'-Methoxy-4-biphenylyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole | C24H18F3NO2

4-(4'-Methoxy-4-biphenylyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

  • Molecular FormulaC24H18F3NO2
  • Average mass409.400 Da
  • Monoisotopic mass409.128967 Da
  • ChemSpider ID7977371

More details:






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

4-(4'-Methoxy-4-biphenylyl)-5-methyl-2-[4-(trifluormethyl)phenyl]-1,3-oxazol [German] [ACD/IUPAC Name]
4-(4'-Methoxy-4-biphenylyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole [ACD/IUPAC Name]
4-(4'-Méthoxy-4-biphénylyl)-5-méthyl-2-[4-(trifluorométhyl)phényl]-1,3-oxazole [French] [ACD/IUPAC Name]
Oxazole, 4-(4'-methoxy[1,1'-biphenyl]-4-yl)-5-methyl-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
249915-72-8 [RN]
4-(4'-methoxy-biphenyl-4-yl)-5-methyl-2-(4-trifluoromethyl-phenyl)-oxazole

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 272.7±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 106.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.02
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 41913.97
ACD/KOC (pH 5.5): 70838.18
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 41914.06
ACD/KOC (pH 7.4): 70838.34
Polar Surface Area: 35 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 335.1±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.002323
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8431e-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 :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2188
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5824
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  41.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5288 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.061E+007
      Log Koc:  7.609 

 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 = 4.676 (BCF = 4.743e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.545E+005  hours   (2.727E+004 days)
    Half-Life from Model Lake :  7.14E+006  hours   (2.975E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.0201          9            1000       
   Water     0.745           4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  53.2            3.89e+004    0          
     Persistence Time: 1.2e+004 hr




                    

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