Found 2056 results

Search term: MF = 'C_{19}H_{20}FN_{3}O_{4}'
ChemSpider 2D Image | 4-[(2E)-2-(2,4-Dimethoxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide | C19H20FN3O4

4-[(2E)-2-(2,4-Dimethoxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide

  • Molecular FormulaC19H20FN3O4
  • Average mass373.378 Da
  • Monoisotopic mass373.143799 Da
  • ChemSpider ID7866644

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-(2,4-Dimethoxybenzyliden)hydrazino]-N-(4-fluorphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
4-[(2E)-2-(2,4-Dimethoxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-[(2E)-2-(2,4-Diméthoxybenzylidène)hydrazino]-N-(4-fluorophényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(4-fluorophenyl)amino]-4-oxo-, 2-[(1E)-(2,4-dimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
1321675-71-1 [RN]
N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)butanediamide

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

AG-690/11047063 [DBID]
BAS 00454108 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.559
    Molar Refractivity: 98.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.68
    ACD/KOC (pH 5.5): 528.16
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.68
    ACD/KOC (pH 7.4): 528.16
    Polar Surface Area: 89 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 304.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-010 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):  87.22
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2338
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7966  (months      )
   Biowin4 (Primary Survey Model) :   3.6822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1178
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5631 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7182
      Log Koc:  3.856 

 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 = 0.841 (BCF = 6.937)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.502E+011  hours   (2.709E+010 days)
    Half-Life from Model Lake : 7.093E+012  hours   (2.955E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       8.99e-005       1.2          1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.7            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

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