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ChemSpider 2D Image | Ethyl 3-[(4-chlorobenzoyl)amino]-5-fluoro-1H-indole-2-carboxylate | C18H14ClFN2O3

Ethyl 3-[(4-chlorobenzoyl)amino]-5-fluoro-1H-indole-2-carboxylate

  • Molecular FormulaC18H14ClFN2O3
  • Average mass360.767 Da
  • Monoisotopic mass360.067688 Da
  • ChemSpider ID1481567

More details:

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

1H-Indole-2-carboxylic acid, 3-[(4-chlorobenzoyl)amino]-5-fluoro-, ethyl ester [ACD/Index Name]
3-[(4-Chlorobenzoyl)amino]-5-fluoro-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-[(4-chlorobenzoyl)amino]-5-fluoro-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-[(4-chlorbenzoyl)amino]-5-fluor-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
371137-26-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl 3-(4-chlorobenzamido)-5-fluoro-1H-indole-2-carboxylate
ethyl 3-{[(4-chlorophenyl)carbonyl]amino}-5-fluoro-1H-indole-2-carboxylate

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

ZINC02314569 [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: 479.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 244.0±28.7 °C
    Index of Refraction: 1.675
    Molar Refractivity: 94.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2445.70
    ACD/KOC (pH 5.5): 9268.35
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2445.93
    ACD/KOC (pH 7.4): 9269.23
    Polar Surface Area: 71 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 251.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-009 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):  2.334
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0323
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8744  (months      )
   Biowin4 (Primary Survey Model) :   3.6097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2401
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6838
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 17.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  3.43E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3125 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.09E+004
      Log Koc:  4.490 

 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 = 2.328 (BCF = 213)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.464E+011  hours   (3.11E+010 days)
    Half-Life from Model Lake : 8.142E+012  hours   (3.393E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       3.25e-006       4.91         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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