ChemSpider 2D Image | 2-Aminoethyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate | C17H18F3N3O4

2-Aminoethyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC17H18F3N3O4
  • Average mass385.338 Da
  • Monoisotopic mass385.124939 Da
  • ChemSpider ID169168

More details:






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

2,6-Diméthyl-5-nitro-4-[2-(trifluorométhyl)phényl]-1,4-dihydro-3-pyridinecarboxylate de 2-aminoéthyle [French] [ACD/IUPAC Name]
2-Aminoethyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
2-Aminoethyl-2,6-dimethyl-5-nitro-4-[2-(trifluormethyl)phenyl]-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
3-pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-, 2-aminoethyl ester
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-, 2-aminoethyl ester [ACD/Index Name]
1,4-Dihydro-2,6-dimethyl-3-nitro-4-(2-trifluoromethylphenyl)pyridine-5-carboxy-2-aminoethyl ester
113629-51-9 [RN]
129238-72-8 [RN]
2-AMINOETHYL 1,4-DIHYDRO-2,6-DIMETHYL-5-NITRO-4-(2-(TRIFLUOROMETHYL)PHENYL)-3-PYRIDINECARBOXYLATE
2-Aminoethyl 2,6-dimethyl-5-nitro-4-(2-(trifluoromethyl)phenyl)-1,4-dihydropyridine-3-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 489.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.9±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 90.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 21.13
ACD/KOC (pH 7.4): 231.40
Polar Surface Area: 110 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 279.4±5.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-009  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  186.1
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1589.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5802
   Biowin2 (Non-Linear Model)     :   0.2216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9489  (months      )
   Biowin4 (Primary Survey Model) :   3.2644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1510
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7923
 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):  5.48E-005 Pa (4.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  57.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0940 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.464 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.133124 E-17 cm3/molecule-sec
      Half-Life =     0.141 Days (at 7E11 mol/cm3)
      Half-Life =      3.382 Hrs
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.011E+005
      Log Koc:  5.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.480  years  
  Kb Half-Life at pH 7:      84.799  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.036 (BCF = 10.85)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.213E+010  hours   (2.589E+009 days)
    Half-Life from Model Lake : 6.777E+011  hours   (2.824E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       4.41e-007       2.01         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr




                    

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