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ChemSpider 2D Image | N-{2,2,2-Trichloro-1-[(4-chlorophenyl)amino]ethyl}nicotinamide | C14H11Cl4N3O

N-{2,2,2-Trichloro-1-[(4-chlorophenyl)amino]ethyl}nicotinamide

  • Molecular FormulaC14H11Cl4N3O
  • Average mass379.069 Da
  • Monoisotopic mass376.965637 Da
  • ChemSpider ID2348335

More details:

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

3-Pyridinecarboxamide, N-[2,2,2-trichloro-1-[(4-chlorophenyl)amino]ethyl]- [ACD/Index Name]
N-{2,2,2-Trichlor-1-[(4-chlorphenyl)amino]ethyl}nicotinamid [German] [ACD/IUPAC Name]
N-{2,2,2-Trichloro-1-[(4-chlorophenyl)amino]ethyl}nicotinamide [ACD/IUPAC Name]
N-{2,2,2-Trichloro-1-[(4-chlorophényl)amino]éthyl}nicotinamide [French] [ACD/IUPAC Name]
3-pyridyl-N-{2,2,2-trichloro-1-[(4-chlorophenyl)amino]ethyl}carboxamide
N-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]pyridine-3-carboxamide
N-[2,2,2-Trichloro-1-(4-chloro-phenylamino)-ethyl]-nicotinamide
N-{2,2,2-trichloro-1-[(4-chlorophenyl)amino]ethyl}pyridine-3-carboxamide

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

BAS 00133154 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.8±30.1 °C
Index of Refraction: 1.650
Molar Refractivity: 91.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 798.02
ACD/KOC (pH 5.5): 4152.50
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 801.43
ACD/KOC (pH 7.4): 4170.25
Polar Surface Area: 54 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 58.9±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.48E-010  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  7.274
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1358.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.815E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -12.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3116
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0199  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3880
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0783
 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):  9.15E-006 Pa (6.86E-008 mm Hg)
  Log Koa (Koawin est  ): 15.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  2.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.922 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8963 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8057
      Log Koc:  3.906 

 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 = 1.782 (BCF = 60.6)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+011  hours   (9.673E+009 days)
    Half-Life from Model Lake : 2.533E+012  hours   (1.055E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       1.76e-007       14.3         1000       
   Water     5.69            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.286           3.89e+004    0          
     Persistence Time: 7.07e+003 hr

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