Found 30 results

Search term: MF = 'C_{14}H_{9}F_{6}NO_{3}'
ChemSpider 2D Image | 4-(Trifluoromethyl)benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate | C14H9F6NO3

4-(Trifluoromethyl)benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

  • Molecular FormulaC14H9F6NO3
  • Average mass353.217 Da
  • Monoisotopic mass353.048676 Da
  • ChemSpider ID2719773

More details:

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

3-Méthyl-5-(trifluorométhyl)-1,2-oxazole-4-carboxylate de 4-(trifluorométhyl)benzyle [French] [ACD/IUPAC Name]
4-(Trifluormethyl)benzyl-3-methyl-5-(trifluormethyl)-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
4-(Trifluoromethyl)benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-methyl-5-(trifluoromethyl)-, [4-(trifluoromethyl)phenyl]methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 368.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.5±27.9 °C
Index of Refraction: 1.460
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 893.58
ACD/KOC (pH 5.5): 4508.39
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 893.58
ACD/KOC (pH 7.4): 4508.39
Polar Surface Area: 52 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 247.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000597 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):  1.443
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -3.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2326
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4580  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1279
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2471
 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):  0.0796 Pa (0.000597 mm Hg)
  Log Koa (Koawin est  ): 8.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  4.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.00331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7043 E-12 cm3/molecule-sec
      Half-Life =     0.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.453E+005
      Log Koc:  5.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.558 (BCF = 361.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      449.2  hours   (18.72 days)
    Half-Life from Model Lake :       5058  hours   (210.8 days)

 Removal In Wastewater Treatment:
    Total removal:              41.58  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.09  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.169           21.9         1000       
   Water     6.08            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  4.74            3.89e+004    0          
     Persistence Time: 4.67e+003 hr

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