ChemSpider 2D Image | Ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-N-2-pyridinylalaninate | C13H16F3N3O4

Ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-N-2-pyridinylalaninate

  • Molecular FormulaC13H16F3N3O4
  • Average mass335.279 Da
  • Monoisotopic mass335.109283 Da
  • ChemSpider ID540148

More details:

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

2-[(Éthoxycarbonyl)amino]-3,3,3-trifluoro-N-2-pyridinylalaninate d'éthyle [French] [ACD/IUPAC Name]
Alanine, 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-N-2-pyridinyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-N-2-pyridinylalaninate [ACD/IUPAC Name]
Ethyl-2-[(ethoxycarbonyl)amino]-3,3,3-trifluor-N-2-pyridinylalaninat [German] [ACD/IUPAC Name]
Ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-2-(2-pyridinylamino)propanoate
Propanoic acid, 2-ethoxycarbonylamino-3,3,3-trifluoro-2-(2-pyridylamino)-, ethyl ester

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

ChemDiv1_027582 [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: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 221.1±28.7 °C
Index of Refraction: 1.504
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.41
ACD/KOC (pH 5.5): 1716.75
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 212.84
ACD/KOC (pH 7.4): 1565.46
Polar Surface Area: 90 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 249.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  35.88
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26814 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.156E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -10.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2510
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0760
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5481
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 12.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  1.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4068 E-12 cm3/molecule-sec
      Half-Life =     0.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.1
      Log Koc:  2.988 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.847E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.756  years  
  Kb Half-Life at pH 7:      37.560  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.397 (BCF = 24.94)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.989E+008  hours   (2.496E+007 days)
    Half-Life from Model Lake : 6.534E+009  hours   (2.722E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       4.42e-006       17.8         1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement