ChemSpider 2D Image | Ethyl 3,3,3-trifluoro-2-phenyl-2-[(1-piperidinylcarbonyl)amino]propanoate | C17H21F3N2O3

Ethyl 3,3,3-trifluoro-2-phenyl-2-[(1-piperidinylcarbonyl)amino]propanoate

  • Molecular FormulaC17H21F3N2O3
  • Average mass358.355 Da
  • Monoisotopic mass358.150421 Da
  • ChemSpider ID2495093

More details:

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

3,3,3-Trifluoro-2-phényl-2-[(1-pipéridinylcarbonyl)amino]propanoate d'éthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[(1-piperidinylcarbonyl)amino]-α-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 3,3,3-trifluoro-2-phenyl-2-[(1-piperidinylcarbonyl)amino]propanoate [ACD/IUPAC Name]
Ethyl-3,3,3-trifluor-2-phenyl-2-[(1-piperidinylcarbonyl)amino]propanoat [German] [ACD/IUPAC Name]
ETHYL 3,3,3-TRIFLUORO-2-PHENYL-2-(PIPERIDINE-1-CARBONYLAMINO)PROPANOATE
ethyl 3,3,3-trifluoro-2-phenyl-N-(piperidin-1-ylcarbonyl)alaninate

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

MLS000043095 [DBID]
SMR000019522 [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: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.3±28.7 °C
Index of Refraction: 1.503
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 550.98
ACD/KOC (pH 5.5): 3189.02
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 533.07
ACD/KOC (pH 7.4): 3085.33
Polar Surface Area: 59 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 285.0±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  5.838
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.453E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1749
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8444  (months      )
   Biowin4 (Primary Survey Model) :   3.1367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2990
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2389
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6169 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.03E+004
      Log Koc:  4.308 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.983 (BCF = 96.06)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.228E+006  hours   (2.178E+005 days)
    Half-Life from Model Lake : 5.703E+007  hours   (2.376E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.00148         13.1         1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.758           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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