ChemSpider 2D Image | Ethyl (5E)-6-[1-(4-fluorobenzyl)-1H-pyrrol-2-yl]-2,4-dioxo-5-hexenoate | C19H18FNO4

Ethyl (5E)-6-[1-(4-fluorobenzyl)-1H-pyrrol-2-yl]-2,4-dioxo-5-hexenoate

  • Molecular FormulaC19H18FNO4
  • Average mass343.349 Da
  • Monoisotopic mass343.121979 Da
  • ChemSpider ID4980400

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-6-[1-(4-Fluorobenzyl)-1H-pyrrol-2-yl]-2,4-dioxo-5-hexénoate d'éthyle [French] [ACD/IUPAC Name]
5-Hexenoic acid, 6-[1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxo-, ethyl ester, (5E)- [ACD/Index Name]
6-(1-(4-fluorophenyl)methyl-1H-pyrrol-2-yl)-2,4-dioxo-5-hexenoic acid ethyl ester
Ethyl (5E)-6-[1-(4-fluorobenzyl)-1H-pyrrol-2-yl]-2,4-dioxo-5-hexenoate [ACD/IUPAC Name]
Ethyl-(5E)-6-[1-(4-fluorbenzyl)-1H-pyrrol-2-yl]-2,4-dioxo-5-hexenoat [German] [ACD/IUPAC Name]
(E)-6-[1-(4-Fluoro-benzyl)-1H-pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid ethyl ester

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

AIDS195742 [DBID]
AIDS-195742 [DBID]
RDS 1643 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.6±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 84.68
ACD/KOC (pH 5.5): 811.22
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 10.21
ACD/KOC (pH 7.4): 97.82
Polar Surface Area: 65 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 292.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-008  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  113.6
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -11.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0449
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1512  (months      )
   Biowin4 (Primary Survey Model) :   3.5726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2830
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2339
 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):  0.000129 Pa (9.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.2739 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 167.1139 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.801 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.902 (BCF = 7.98)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+010  hours   (9.077E+008 days)
    Half-Life from Model Lake : 2.377E+011  hours   (9.902E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       7.2e-007        1.51         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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