ChemSpider 2D Image | 2-[2-(1-Azepanyl)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]acetamide | C17H21F3N2O3

2-[2-(1-Azepanyl)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC17H21F3N2O3
  • Average mass358.355 Da
  • Monoisotopic mass358.150421 Da
  • ChemSpider ID3426621

More details:

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

2-[2-(1-Azepanyl)-2-oxoethoxy]-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[2-(1-Azepanyl)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[2-(1-Azépanyl)-2-oxoéthoxy]-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-(hexahydro-1H-azepin-1-yl)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(2-Azepan-1-yl-2-oxo-ethoxy)-N-(3-trifluoromethyl-phenyl)-acetamide
2-[2-(azepan-1-yl)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

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

ZINC04680924 [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: 517.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.6±30.1 °C
Index of Refraction: 1.523
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.45
ACD/KOC (pH 5.5): 1186.71
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.45
ACD/KOC (pH 7.4): 1186.71
Polar Surface Area: 59 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 280.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  22.11
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  666.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1295
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7772  (months      )
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2029
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6067
 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):  1.27E-005 Pa (9.56E-008 mm Hg)
  Log Koa (Koawin est  ): 11.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.0774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4976 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1040
      Log Koc:  3.017 

 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 = 1.461 (BCF = 28.91)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.217E+007  hours   (9.236E+005 days)
    Half-Life from Model Lake : 2.418E+008  hours   (1.008E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.00347         10.1         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.192           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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