ChemSpider 2D Image | N,N-Dimethyl-4-[(1E,3E)-3-{[5-(trifluoromethyl)-2-pyridinyl]hydrazono}-1-propen-1-yl]aniline | C17H17F3N4

N,N-Dimethyl-4-[(1E,3E)-3-{[5-(trifluoromethyl)-2-pyridinyl]hydrazono}-1-propen-1-yl]aniline

  • Molecular FormulaC17H17F3N4
  • Average mass334.339 Da
  • Monoisotopic mass334.140533 Da
  • ChemSpider ID7968870

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 3-[4-(dimethylamino)phenyl]-, 2-[5-(trifluoromethyl)-2-pyridinyl]hydrazone, (1E,2E)- [ACD/Index Name]
N,N-Dimethyl-4-[(1E,3E)-3-{[5-(trifluormethyl)-2-pyridinyl]hydrazono}-1-propen-1-yl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(1E,3E)-3-{[5-(trifluoromethyl)-2-pyridinyl]hydrazono}-1-propen-1-yl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(1E,3E)-3-{[5-(trifluorométhyl)-2-pyridinyl]hydrazono}-1-propén-1-yl]aniline [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(1E,3E)-3-{[5-(trifluoromethyl)pyridin-2-yl]hydrazono}prop-1-en-1-yl]aniline
[4-((1E,3E)-4-{[5-(trifluoromethyl)(2-pyridyl)]amino}-4-azabuta-1,3-dienyl)phenyl]dimethylamine
Dimethyl-(4-{3-[(5-trifluoromethyl-pyridin-2-yl)-hydrazono]-propenyl}-phenyl)-amine
N,N-dimethyl-4-[(1E,3E)-3-{2-[5-(trifluoromethyl)pyridin-2-yl]hydrazinylidene}prop-1-en-1-yl]aniline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.9±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 88.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1296.02
ACD/KOC (pH 5.5): 5577.04
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1559.97
ACD/KOC (pH 7.4): 6712.88
Polar Surface Area: 41 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 286.5±7.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  3.457
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2919
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4784  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7842  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3287
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7378
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 12.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.8696 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.4696 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.521 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.685 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.344E+005
      Log Koc:  5.638 

 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 = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.975E+007  hours   (8.23E+005 days)
    Half-Life from Model Lake : 2.155E+008  hours   (8.978E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       9.72e-005       0.791        1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.44            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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