ChemSpider 2D Image | Ethyl 5-[(3-chloro-4-fluorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate | C17H17ClFNO4

Ethyl 5-[(3-chloro-4-fluorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

  • Molecular FormulaC17H17ClFNO4
  • Average mass353.773 Da
  • Monoisotopic mass353.083008 Da
  • ChemSpider ID2789574

More details:

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

1H-Pyrrole-3-carboxylic acid, 5-[2-(3-chloro-4-fluorophenoxy)acetyl]-2,4-dimethyl-, ethyl ester [ACD/Index Name]
5-[2-(3-Chloro-4-fluorophénoxy)acétyl]-2,4-diméthyl-1H-pyrrole-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(3-chloro-4-fluorophenoxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-[(3-chlor-4-fluorphenoxy)acetyl]-2,4-dimethyl-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]

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

ZINC05616580 [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: 539.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.2±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2063.93
ACD/KOC (pH 5.5): 8208.34
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2063.93
ACD/KOC (pH 7.4): 8208.34
Polar Surface Area: 68 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 270.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-008  (Modified Grain method)
    Subcooled liquid VP: 8.37E-007 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):  1.979
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0090
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7137  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5467
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6656
 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):  0.000112 Pa (8.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.2786 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2859
      Log Koc:  3.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.591 (BCF = 39.02)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+008  hours   (1.006E+007 days)
    Half-Life from Model Lake : 2.635E+009  hours   (1.098E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.76e-005       4.33         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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