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Search term: MF = 'C_{17}H_{16}FN_{3}S'
ChemSpider 2D Image | 1-(2-Fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea | C17H16FN3S

1-(2-Fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea

  • Molecular FormulaC17H16FN3S
  • Average mass313.392 Da
  • Monoisotopic mass313.104889 Da
  • ChemSpider ID1718880

More details:

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

1-(2-Fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea [ACD/IUPAC Name]
1-(2-Fluorophényl)-3-[2-(1H-indol-3-yl)éthyl]thiourée [French] [ACD/IUPAC Name]
1-(2-Fluorphenyl)-3-[2-(1H-indol-3-yl)ethyl]thioharnstoff [German] [ACD/IUPAC Name]
Thiourea, N-(2-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]- [ACD/Index Name]
[(2-fluorophenyl)amino][(2-indol-3-ylethyl)amino]methane-1-thione
1-(2-Fluoro-phenyl)-3-[2-(1H-indol-3-yl)-ethyl]-thiourea
428833-31-2 [RN]
AC1M5A2J
AGN-PC-0KEI0E
AKOS004112899
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/43276750 [DBID]
ZINC03003054 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.7±31.5 °C
    Index of Refraction: 1.727
    Molar Refractivity: 92.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.83
    ACD/KOC (pH 5.5): 1481.90
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.81
    ACD/KOC (pH 7.4): 1481.73
    Polar Surface Area: 72 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 65.5±3.0 dyne/cm
    Molar Volume: 233.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  50.84
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.117E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -9.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0532
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9706  (months      )
   Biowin4 (Primary Survey Model) :   3.5459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0085
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6865
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 13.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.2314 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.626 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.144E+004
      Log Koc:  4.331 

 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 = 2.287 (BCF = 193.5)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+008  hours   (1.099E+007 days)
    Half-Life from Model Lake : 2.877E+009  hours   (1.199E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.000142        0.888        1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.94            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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