ChemSpider 2D Image | 3-Chloro-2-{(2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazino}-5-(trifluoromethyl)pyridine | C15H11ClF3N3

3-Chloro-2-{(2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazino}-5-(trifluoromethyl)pyridine

  • Molecular FormulaC15H11ClF3N3
  • Average mass325.716 Da
  • Monoisotopic mass325.059357 Da
  • ChemSpider ID7905847

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 3-phenyl-, 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazone, (1E,2E)- [ACD/Index Name]
3-Chlor-2-{(2E)-2-[(2E)-3-phenyl-2-propen-1-yliden]hydrazino}-5-(trifluormethyl)pyridin [German] [ACD/IUPAC Name]
3-Chloro-2-{(2E)-2-[(2E)-3-phenyl-2-propen-1-ylidene]hydrazino}-5-(trifluoromethyl)pyridine [ACD/IUPAC Name]
3-Chloro-2-{(2E)-2-[(2E)-3-phényl-2-propén-1-ylidène]hydrazino}-5-(trifluorométhyl)pyridine [French] [ACD/IUPAC Name]
338795-38-3 [RN]
3-chloro-2-[(E)-2-[(2E)-3-phenylprop-2-en-1-ylidene]hydrazin-1-yl]-5-(trifluoromethyl)pyridine
3-phenylacrylaldehyde N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazone
MFCD00975595 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.5±3.0 kJ/mol
    Flash Point: 198.1±28.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 80.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.04
    ACD/BCF (pH 5.5): 3957.74
    ACD/KOC (pH 5.5): 13080.50
    ACD/LogD (pH 7.4): 5.04
    ACD/BCF (pH 7.4): 3958.24
    ACD/KOC (pH 7.4): 13082.15
    Polar Surface Area: 37 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 36.9±7.0 dyne/cm
    Molar Volume: 254.6±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  1.554
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.667E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1368
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9242  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2128
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3122
 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):  0.00444 Pa (3.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.0585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.2377 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.8377 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.131 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.892 Hrs (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 =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.576E+005
      Log Koc:  5.411 

 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 = 2.678 (BCF = 476.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.193E+005  hours   (1.747E+004 days)
    Half-Life from Model Lake : 4.574E+006  hours   (1.906E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.00346         2.07         1000       
   Water     4.07            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  4.73            3.89e+004    0          
     Persistence Time: 7.46e+003 hr

    Click to predict properties on the Chemicalize site


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