Found 98 results

Search term: MF = 'C_{16}H_{19}Cl_{3}N_{2}O_{3}'
ChemSpider 2D Image | TCMDC-125786 | C16H19Cl3N2O3

TCMDC-125786

  • Molecular FormulaC16H19Cl3N2O3
  • Average mass393.693 Da
  • Monoisotopic mass392.046112 Da
  • ChemSpider ID2085735

More details:

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

4-(1-Pipéridinyl)-3-[(2,2,2-trichloroacétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1-piperidinyl)-3-[(2,2,2-trichloroacetyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-(1-piperidinyl)-3-[(trichloroacetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl 4-(piperidin-1-yl)-3-[(trichloroacetyl)amino]benzoate
ethyl 4-piperidino-3-[(2,2,2-trichloroacetyl)amino]benzoate
Ethyl-4-(1-piperidinyl)-3-[(trichloracetyl)amino]benzoat [German] [ACD/IUPAC Name]
TCMDC-125786

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

ZINC01025198 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.848548741 GlaxoSmithKline Malaria Set

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 521.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 269.0±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3638.74
ACD/KOC (pH 5.5): 12254.89
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3693.86
ACD/KOC (pH 7.4): 12440.55
Polar Surface Area: 59 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 283.4±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-010  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  0.09005
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.083E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -11.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2211
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4287  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1704
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9529
 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):  6.28E-006 Pa (4.71E-008 mm Hg)
  Log Koa (Koawin est  ): 17.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.478 
       Octanol/air (Koa) model:  3.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0522 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3158
      Log Koc:  3.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.884E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.660  years  
  Kb Half-Life at pH 7:     116.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.421 (BCF = 2636)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+010  hours   (1.281E+009 days)
    Half-Life from Model Lake : 3.353E+011  hours   (1.397E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       1.31e-006       4.93         1000       
   Water     2.26            4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.1            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

Click to predict properties on the Chemicalize site


Advertisement