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Search term: MF = 'C_{15}H_{19}F_{2}N_{3}O'
ChemSpider 2D Image | 2-(1-Azepanyl)-N'-[(E)-(2,4-difluorophenyl)methylene]acetohydrazide | C15H19F2N3O

2-(1-Azepanyl)-N'-[(E)-(2,4-difluorophenyl)methylene]acetohydrazide

  • Molecular FormulaC15H19F2N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5279724

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Azepine-1-acetic acid, hexahydro-, 2-[(1E)-(2,4-difluorophenyl)methylene]hydrazide [ACD/Index Name]
2-(1-Azepanyl)-N'-[(E)-(2,4-difluorophenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(1-Azépanyl)-N'-[(E)-(2,4-difluorophényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(1-Azepanyl)-N'-[(E)-(2,4-difluorphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]

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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-008  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  59.76
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15298 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 :   4.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -8.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2183
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1606  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0339
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1861
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  0.074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6565 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.846E+004
      Log Koc:  4.835 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+007  hours   (9.4E+005 days)
    Half-Life from Model Lake : 2.461E+008  hours   (1.025E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000154        2.32         1000       
   Water     9.07            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.6e+003 hr

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