ChemSpider 2D Image | 2-[(Z)-[(3-Chloro-4-fluorophenyl)hydrazono](phenyl)methyl]pyridine | C18H13ClFN3

2-[(Z)-[(3-Chloro-4-fluorophenyl)hydrazono](phenyl)methyl]pyridine

  • Molecular FormulaC18H13ClFN3
  • Average mass325.767 Da
  • Monoisotopic mass325.078217 Da
  • ChemSpider ID4862443
  • Double-bond stereo - Double-bond stereo


More details:






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

2-[(Z)-[(3-Chlor-4-fluorphenyl)hydrazono](phenyl)methyl]pyridin [German] [ACD/IUPAC Name]
2-[(Z)-[(3-Chloro-4-fluorophenyl)hydrazono](phenyl)methyl]pyridine [ACD/IUPAC Name]
2-[(Z)-[(3-Chloro-4-fluorophényl)hydrazono](phényl)méthyl]pyridine [French] [ACD/IUPAC Name]
Methanone, phenyl-2-pyridinyl-, 2-(3-chloro-4-fluorophenyl)hydrazone, (Z)- [ACD/Index Name]
3-CHLORO-4-FLUORO-N-[[PHENYL(PYRIDIN-2-YL)METHYLIDENE]AMINO]ANILINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 459.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.8±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5680.92
ACD/KOC (pH 5.5): 16943.51
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5680.72
ACD/KOC (pH 7.4): 16942.88
Polar Surface Area: 37 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 263.2±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  0.2947
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -8.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4264
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6735  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1684
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1479
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 14.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  27.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2398 E-12 cm3/molecule-sec
      Half-Life =     0.702 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.422 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.628E+005
      Log Koc:  5.821 

 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 = 3.328 (BCF = 2130)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.811E+007  hours   (1.171E+006 days)
    Half-Life from Model Lake : 3.066E+008  hours   (1.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       7.31e-005       16.8         1000       
   Water     2.49            4.32e+003    1000       
   Soil      77.6            8.64e+003    1000       
   Sediment  19.9            3.89e+004    0          
     Persistence Time: 1.01e+004 hr




                    

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