ChemSpider 2D Image | 1-(2-Chloro-4-fluorobenzyl)-N'-[(E)-(5-methyl-2-furyl)methylene]-4-piperidinecarbohydrazide | C19H21ClFN3O2

1-(2-Chloro-4-fluorobenzyl)-N'-[(E)-(5-methyl-2-furyl)methylene]-4-piperidinecarbohydrazide

  • Molecular FormulaC19H21ClFN3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267293

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(2-Chlor-4-fluorbenzyl)-N'-[(E)-(5-methyl-2-furyl)methylen]-4-piperidincarbohydrazid [German] [ACD/IUPAC Name]
1-(2-Chloro-4-fluorobenzyl)-N'-[(E)-(5-methyl-2-furyl)methylene]-4-piperidinecarbohydrazide [ACD/IUPAC Name]
1-(2-Chloro-4-fluorobenzyl)-N'-[(E)-(5-méthyl-2-furyl)méthylène]-4-pipéridinecarbohydrazide [French] [ACD/IUPAC Name]
1-(2-Chloro-4-fluorobenzyl)-N'-[(E)-(5-methyl-2-furyl)methylene]piperidine-4-carbohydrazide
4-Piperidinecarboxylic acid, 1-[(2-chloro-4-fluorophenyl)methyl]-, 2-[(1E)-(5-methyl-2-furanyl)methylene]hydrazide [ACD/Index Name]
1-(2-chloro-4-fluorobenzyl)-N'-[(E)-(5-methylfuran-2-yl)methylidene]piperidine-4-carbohydrazide
1-(2-Chloro-4-fluoro-benzyl)-piperidine-4-carboxylic acid (5-methyl-furan-2-ylmethylene)-hydrazide
1-[(2-CHLORO-4-FLUOROPHENYL)METHYL]-N`-[(1E)-(5-METHYLFURAN-2-YL)METHYLIDENE]PIPERIDINE-4-CARBOHYDRAZIDE
MFCD02606768
N-[(1E)-2-(5-methyl(2-furyl))-1-azavinyl]{1-[(2-chloro-4-fluorophenyl)methyl](4-piperidyl)}carboxamide

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  2.186
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -11.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5753
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3648
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9048
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.1172 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.231E+006
      Log Koc:  6.090 

 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 = 2.260 (BCF = 182)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+010  hours   (4.992E+008 days)
    Half-Life from Model Lake : 1.307E+011  hours   (5.445E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       8.82e-006       1.05         1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.97e+003 hr

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