ChemSpider 2D Image | 5-Ethoxy-1-[3-(4-fluorophenyl)-3-oxopropyl]-1H-indole-2,3-dione | C19H16FNO4

5-Ethoxy-1-[3-(4-fluorophenyl)-3-oxopropyl]-1H-indole-2,3-dione

  • Molecular FormulaC19H16FNO4
  • Average mass341.333 Da
  • Monoisotopic mass341.106323 Da
  • ChemSpider ID6374596

More details:






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

1H-Indole-2,3-dione, 5-ethoxy-1-[3-(4-fluorophenyl)-3-oxopropyl]- [ACD/Index Name]
5-Ethoxy-1-[3-(4-fluorophenyl)-3-oxopropyl]-1H-indole-2,3-dione [ACD/IUPAC Name]
5-Éthoxy-1-[3-(4-fluorophényl)-3-oxopropyl]-1H-indole-2,3-dione [French] [ACD/IUPAC Name]
5-Ethoxy-1-[3-(4-fluorphenyl)-3-oxopropyl]-1H-indol-2,3-dion [German] [ACD/IUPAC Name]
5-Ethoxy-1-[3-(4-fluoro-phenyl)-3-oxo-propyl]-1H-indole-2,3-dione
5-ethoxy-1-[3-(4-fluorophenyl)-3-oxopropyl]indole-2,3-dione
903865-57-6 [RN]
AC1OYZUV
AGN-PC-0M7RTP
AKOS005612020
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06759392 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.9±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.36
ACD/KOC (pH 5.5): 446.69
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.36
ACD/KOC (pH 7.4): 446.69
Polar Surface Area: 64 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 260.8±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-010  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  64.31
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1239
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9031  (months      )
   Biowin4 (Primary Survey Model) :   3.6291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3598
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6153
 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):  5.33E-006 Pa (4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9870 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.44
      Log Koc:  1.816 

 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 = 0.296 (BCF = 1.976)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.476E+011  hours   (6.149E+009 days)
    Half-Life from Model Lake :  1.61E+012  hours   (6.708E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.4e-006        7.55         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr




                    

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