ChemSpider 2D Image | 1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea | C19H18F3N3O2

1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

  • Molecular FormulaC19H18F3N3O2
  • Average mass377.360 Da
  • Monoisotopic mass377.135101 Da
  • ChemSpider ID1215480

More details:

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

1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea
860786-99-8 [RN]
MFCD01481698 [MDL number]
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-[3-(trifluoromethyl)phenyl]urea

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

ZINC01385133 [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: 516.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 266.0±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 97.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1295.27
    ACD/KOC (pH 5.5): 5880.66
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1295.25
    ACD/KOC (pH 7.4): 5880.57
    Polar Surface Area: 66 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 278.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.6341
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.553E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -12.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2341
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7193  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1033
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0753
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 17.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  4.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1439 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.923E+004
      Log Koc:  4.997 

 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 = 2.747 (BCF = 558.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.843E+011  hours   (1.185E+010 days)
    Half-Life from Model Lake : 3.102E+012  hours   (1.292E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       5.87e-007       1.2          1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

    Click to predict properties on the Chemicalize site


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