ChemSpider 2D Image | 3-[(Cyclohexylcarbamoyl)amino]-5-fluoro-1H-indole-2-carboxylic acid | C16H18FN3O3

3-[(Cyclohexylcarbamoyl)amino]-5-fluoro-1H-indole-2-carboxylic acid

  • Molecular FormulaC16H18FN3O3
  • Average mass319.331 Da
  • Monoisotopic mass319.133209 Da
  • ChemSpider ID818217

More details:

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

1H-Indole-2-carboxylic acid, 3-[[(cyclohexylamino)carbonyl]amino]-5-fluoro- [ACD/Index Name]
3-[(Cyclohexylcarbamoyl)amino]-5-fluor-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
3-[(Cyclohexylcarbamoyl)amino]-5-fluoro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-[(cyclohexylcarbamoyl)amino]-5-fluoro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
3-(3-cyclohexylureido)-5-fluoro-1H-indole-2-carboxylic acid
3-(3-Cyclohexyl-ureido)-5-fluoro-1H-indole-2-carboxylic acid
3-(cyclohexylcarbamoylamino)-5-fluoro-1H-indole-2-carboxylic acid
797764-70-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 538.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 82.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 9.09
    ACD/KOC (pH 5.5): 66.71
    ACD/LogD (pH 7.4): 0.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.10
    Polar Surface Area: 94 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 227.4±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  8.192
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.009 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -15.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0376
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1744  (months      )
   Biowin4 (Primary Survey Model) :   3.4082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2922
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2548
 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):  5.73E-007 Pa (4.3E-009 mm Hg)
  Log Koa (Koawin est  ): 19.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23 
       Octanol/air (Koa) model:  7.53E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1565 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  997.9
      Log Koc:  2.999 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.375E+014  hours   (1.406E+013 days)
    Half-Life from Model Lake : 3.682E+015  hours   (1.534E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       4.62e-009       1.22         1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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