ChemSpider 2D Image | 2-TRIFLUOROMETHYLbenzoxazole | C8H4F3NO

2-TRIFLUOROMETHYLbenzoxazole

  • Molecular FormulaC8H4F3NO
  • Average mass187.119 Da
  • Monoisotopic mass187.024506 Da
  • ChemSpider ID14254043

More details:

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

2-(Trifluormethyl)-1,3-benzoxazol [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)-1,3-benzoxazole [ACD/IUPAC Name]
2-(Trifluorométhyl)-1,3-benzoxazole [French] [ACD/IUPAC Name]
2-(Trifluoromethyl)benzo[d]oxazole
2008-04-0 [RN]
2-TRIFLUOROMETHYLbenzoxazole
Benzoxazole, 2-(trifluoromethyl)- [ACD/Index Name]
[2008-04-0] [RN]
2-[(E)-2-(4-Methoxyphenyl)vinyl]-5-methyl-1,3-benzoxazole [ACD/IUPAC Name]
AGN-PC-00LTOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 147.7±40.0 °C at 760 mmHg
    Vapour Pressure: 5.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.9±3.0 kJ/mol
    Flash Point: 43.1±27.3 °C
    Index of Refraction: 1.505
    Molar Refractivity: 39.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 85.12
    ACD/KOC (pH 5.5): 837.78
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.12
    ACD/KOC (pH 7.4): 837.79
    Polar Surface Area: 26 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 32.0±3.0 dyne/cm
    Molar Volume: 133.1±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.139  (Modified Grain method)
    Subcooled liquid VP: 0.171 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):  260.5
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -3.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1380
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  22.8 Pa (0.171 mm Hg)
  Log Koa (Koawin est  ): 6.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  4.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.75E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  3.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8090 E-12 cm3/molecule-sec
      Half-Life =     5.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7109
      Log Koc:  3.852 

 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 = 1.365 (BCF = 23.16)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.5  hours   (5.648 days)
    Half-Life from Model Lake :       1593  hours   (66.39 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.61  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            142          1000       
   Water     21              900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.243           8.1e+003     0          
     Persistence Time: 997 hr

    Click to predict properties on the Chemicalize site


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