ChemSpider 2D Image | 1-{1-[2-(1-Azepanyl)-2-oxoethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone | C18H19F3N2O2

1-{1-[2-(1-Azepanyl)-2-oxoethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone

  • Molecular FormulaC18H19F3N2O2
  • Average mass352.351 Da
  • Monoisotopic mass352.139862 Da
  • ChemSpider ID2203486

More details:

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

1-[1-(2-Azepan-1-yl-2-oxo-ethyl)-1H-indol-3-yl]-2,2,2-trifluoro-ethanone
1-{1-[2-(1-Azepanyl)-2-oxoethyl]-1H-indol-3-yl}-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-{1-[2-(1-Azepanyl)-2-oxoethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-{1-[2-(1-Azépanyl)-2-oxoéthyl]-1H-indol-3-yl}-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trifluoro-1-[1-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethyl]-1H-indol-3-yl]- [ACD/Index Name]
1-{1-[2-(azepan-1-yl)-2-oxoethyl]-1H-indol-3-yl}-2,2,2-trifluoroethanone

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

BAS 04819420 [DBID]
EU-0047490 [DBID]
NCGC00100233-01 [DBID]
ZINC04140001 [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: 496.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.0±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.83
ACD/KOC (pH 5.5): 1018.55
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.83
ACD/KOC (pH 7.4): 1018.55
Polar Surface Area: 42 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 267.0±7.0 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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  3.072
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2764
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8309  (months      )
   Biowin4 (Primary Survey Model) :   3.2482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2949
 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):  9.85E-005 Pa (7.39E-007 mm Hg)
  Log Koa (Koawin est  ): 14.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1580 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.616 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.274E+004
      Log Koc:  4.631 

 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 = 1.427 (BCF = 26.71)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.041E+009  hours   (1.684E+008 days)
    Half-Life from Model Lake : 4.408E+010  hours   (1.837E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       3.17e-006       1.64         1000       
   Water     8.68            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.8             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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