ChemSpider 2D Image | 1-{4-[(1Z)-N-(2,6-Difluorophenyl)ethanehydrazonoyl]-2-fluorophenyl}piperidine | C19H20F3N3

1-{4-[(1Z)-N-(2,6-Difluorophenyl)ethanehydrazonoyl]-2-fluorophenyl}piperidine

  • Molecular FormulaC19H20F3N3
  • Average mass347.377 Da
  • Monoisotopic mass347.160919 Da
  • ChemSpider ID4764939

  • Double-bond stereo - Double-bond stereo

More details:

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

1-{4-[(1Z)-N-(2,6-Difluorophenyl)ethanehydrazonoyl]-2-fluorophenyl}piperidine [ACD/IUPAC Name]
1-{4-[(1Z)-N-(2,6-Difluorophényl)ethanehydrazonoyl]-2-fluorophényl}pipéridine [French] [ACD/IUPAC Name]
1-{4-[(1Z)-N-(2,6-Difluorphenyl)ethanehydrazonoyl]-2-fluorphenyl}piperidin [German] [ACD/IUPAC Name]
Ethanone, 1-[3-fluoro-4-(1-piperidinyl)phenyl]-, 2-(2,6-difluorophenyl)hydrazone, (1Z)- [ACD/Index Name]
2,6-DIFLUORO-N-[1-(3-FLUORO-4-PIPERIDIN-1-YLPHENYL)ETHYLIDENEAMINO]ANILINE

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

A2591/0110305 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.9±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 92.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2316.64
ACD/KOC (pH 5.5): 8879.25
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2349.97
ACD/KOC (pH 7.4): 9006.98
Polar Surface Area: 28 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 280.9±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-007  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  0.01813
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0989  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2057
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4910
 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):  0.00103 Pa (7.75E-006 mm Hg)
  Log Koa (Koawin est  ): 12.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  1.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0949 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1312 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.023E+006
      Log Koc:  6.010 

 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 = 4.304 (BCF = 2.012e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.685E+004  hours   (3202 days)
    Half-Life from Model Lake : 8.385E+005  hours   (3.494E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.00698         2.85         1000       
   Water     0.935           4.32e+003    1000       
   Soil      48.4            8.64e+003    1000       
   Sediment  50.7            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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