ChemSpider 2D Image | Ethyl 5-fluoro-3-{[(2-methoxyphenyl)carbamoyl]amino}-1H-indole-2-carboxylate | C19H18FN3O4

Ethyl 5-fluoro-3-{[(2-methoxyphenyl)carbamoyl]amino}-1H-indole-2-carboxylate

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID1493678

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

1H-Indole-2-carboxylic acid, 5-fluoro-3-[[[(2-methoxyphenyl)amino]carbonyl]amino]-, ethyl ester [ACD/Index Name]
5-Fluoro-3-{[(2-méthoxyphényl)carbamoyl]amino}-1H-indole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-fluoro-3-{[(2-methoxyphenyl)carbamoyl]amino}-1H-indole-2-carboxylate [ACD/IUPAC Name]
Ethyl-5-fluor-3-{[(2-methoxyphenyl)carbamoyl]amino}-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
497244-43-6 [RN]
5-Fluoro-3-[3-(2-methoxy-phenyl)-ureido]-1H-indole-2-carboxylic acid ethyl ester
AC1LZOZ6
AGN-PC-0KAM7Q
CHEMBL1501315
ethyl 5-fluoro-3-(3-(2-methoxyphenyl)ureido)-1H-indole-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000554041 [DBID]
SMR000146358 [DBID]
ZINC02341439 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 485.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.1±28.7 °C
    Index of Refraction: 1.683
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.06
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1207.69
    ACD/KOC (pH 5.5): 5593.23
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1207.66
    ACD/KOC (pH 7.4): 5593.07
    Polar Surface Area: 92 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 264.9±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) =  3.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  543.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  232.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.26E-011  (Modified Grain method)
        Subcooled liquid VP: 2.17E-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):  3.594
           log Kow used: 3.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16923 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Neutral Organics
           Ureas(substituted)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.08E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.713E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.64  (KowWin est)
      Log Kaw used:  -15.355  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.995
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0668
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0536  (months      )
       Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2714
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3848
     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):  2.89E-007 Pa (2.17E-009 mm Hg)
      Log Koa (Koawin est  ): 18.995
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  10.4 
           Octanol/air (Koa) model:  2.43E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 201.4339 E-12 cm3/molecule-sec
          Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.637 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7936
          Log Koc:  3.900 
    
     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 = 2.101 (BCF = 126.2)
           log Kow used: 3.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.045E+014  hours   (4.353E+012 days)
        Half-Life from Model Lake :  1.14E+015  hours   (4.749E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              16.63  percent
        Total biodegradation:        0.21  percent
        Total sludge adsorption:    16.42  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-008       1.27         1000       
       Water     8.97            1.44e+003    1000       
       Soil      89.9            2.88e+003    1000       
       Sediment  1.1             1.3e+004     0          
         Persistence Time: 2.86e+003 hr
    
    
    
    
                        

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