ChemSpider 2D Image | 2-[1-(2-Chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-(trifluoromethyl)benzoate | C23H19ClF3NO3

2-[1-(2-Chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-(trifluoromethyl)benzoate

  • Molecular FormulaC23H19ClF3NO3
  • Average mass449.850 Da
  • Monoisotopic mass449.100555 Da
  • ChemSpider ID10919706

More details:

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

2-(Trifluorométhyl)benzoate de 2-[1-(2-chlorobenzyl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[1-(2-Chlorbenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl-2-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
2-[1-(2-Chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 2-(trifluoromethyl)benzoate [ACD/IUPAC Name]
Benzoic acid, 2-(trifluoromethyl)-, 2-[1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 577.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 303.0±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47733.26
ACD/KOC (pH 5.5): 77746.83
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47733.26
ACD/KOC (pH 7.4): 77746.83
Polar Surface Area: 48 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 350.5±7.0 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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-010  (Modified Grain method)
    Subcooled liquid VP: 6.17E-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):  0.004098
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0039561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  -7.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1209
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4535  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0442
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3700
 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):  8.23E-006 Pa (6.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  26.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4724 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.686E+005
      Log Koc:  5.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.474 (BCF = 2982)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.667E+006  hours   (6.945E+004 days)
    Half-Life from Model Lake : 1.818E+007  hours   (7.577E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.45  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.67  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       0.00486         1.68         1000       
   Water     0.95            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  51.8            3.89e+004    0          
     Persistence Time: 1.12e+004 hr


Click to predict properties on the Chemicalize site

Feedback Form