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Search term: MF = 'C_{16}H_{14}F_{3}NO_{4}'
ChemSpider 2D Image | 2-([4-(TRIFLUOROMETHYL)-2-PYRIDYL]OXY)ETHYL 4-METHOXYBENZOATE | C16H14F3NO4

2-([4-(TRIFLUOROMETHYL)-2-PYRIDYL]OXY)ETHYL 4-METHOXYBENZOATE

  • Molecular FormulaC16H14F3NO4
  • Average mass341.282 Da
  • Monoisotopic mass341.087494 Da
  • ChemSpider ID2061741

More details:

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

2-([4-(TRIFLUOROMETHYL)-2-PYRIDYL]OXY)ETHYL 4-METHOXYBENZOATE
2-{[4-(Trifluormethyl)-2-pyridinyl]oxy}ethyl-4-methoxybenzoat [German] [ACD/IUPAC Name]
2-{[4-(Trifluoromethyl)-2-pyridinyl]oxy}ethyl 4-methoxybenzoate [ACD/IUPAC Name]
257624-96-7 [RN]
4-Méthoxybenzoate de 2-{[4-(trifluorométhyl)-2-pyridinyl]oxy}éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy-, 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl ester [ACD/Index Name]
2-{[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-methylene}malononitrile
2-{[4-(trifluoromethyl)-2-pyridyl]oxy}ethyl 4-methoxybenzoate
2-{[4-(TRIFLUOROMETHYL)PYRIDIN-2-YL]OXY}ETHYL 4-METHOXYBENZOATE
MFCD00209061 [MDL number]

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

ZINC02557791 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.9±28.7 °C
Index of Refraction: 1.510
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.69
ACD/KOC (pH 5.5): 1514.65
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.70
ACD/KOC (pH 7.4): 1514.71
Polar Surface Area: 58 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 263.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-006  (Modified Grain method)
    Subcooled liquid VP: 3.13E-005 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):  3.457
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3481
   Biowin2 (Non-Linear Model)     :   0.3614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7418  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3094
 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):  0.00417 Pa (3.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.0365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0253 
       Mackay model           :  0.0544 
       Octanol/air (Koa) model:  0.745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2445 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+004
      Log Koc:  4.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.632E-002  L/mol-sec
  Kb Half-Life at pH 8:      92.936  days   
  Kb Half-Life at pH 7:       2.544  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.281 (BCF = 190.8)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.866E+005  hours   (3.694E+004 days)
    Half-Life from Model Lake : 9.672E+006  hours   (4.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0021          14.9         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.28            3.89e+004    0          
     Persistence Time: 7.9e+003 hr

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