ChemSpider 2D Image | methyl 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)benzoate | C14H9ClF3NO2

methyl 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)benzoate

  • Molecular FormulaC14H9ClF3NO2
  • Average mass315.675 Da
  • Monoisotopic mass315.027405 Da
  • ChemSpider ID2044536

More details:

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

4-[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]benzoate de méthyle [French] [ACD/IUPAC Name]
885949-65-5 [RN]
Benzoic acid, 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-, methyl ester [ACD/Index Name]
methyl 4-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)benzoate
Methyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoate [ACD/IUPAC Name]
Methyl-4-[3-chlor-5-(trifluormethyl)-2-pyridinyl]benzoat [German] [ACD/IUPAC Name]
Methyl 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenecarboxylate
methyl 4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzoate
methylchlorotrifluoromethylpyridinylbenzenecarboxylate
MFCD06797388 [MDL number]

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

ZINC03883842 [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: 337.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 157.7±27.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.79
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1384.78
    ACD/KOC (pH 5.5): 6168.76
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1384.78
    ACD/KOC (pH 7.4): 6168.76
    Polar Surface Area: 39 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 231.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-006  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  3.728
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.576E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0860
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7080  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1913
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5946
 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):  0.00929 Pa (6.97E-005 mm Hg)
  Log Koa (Koawin est  ): 10.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000323 
       Octanol/air (Koa) model:  0.00273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  0.179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0476 E-12 cm3/molecule-sec
      Half-Life =    10.210 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.455E+004
      Log Koc:  4.539 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.389 (BCF = 244.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.624E+004  hours   (1926 days)
    Half-Life from Model Lake : 5.045E+005  hours   (2.102E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0349          245          1000       
   Water     4.2             4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  1.85            3.89e+004    0          
     Persistence Time: 7.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement