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Search term: MF = 'C_{19}H_{20}FN_{3}O_{4}'
ChemSpider 2D Image | N-(2-{(2E)-2-[1-(3,4-Dimethoxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-4-fluorobenzamide | C19H20FN3O4

N-(2-{(2E)-2-[1-(3,4-Dimethoxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-4-fluorobenzamide

  • Molecular FormulaC19H20FN3O4
  • Average mass373.378 Da
  • Monoisotopic mass373.143799 Da
  • ChemSpider ID7895119

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(2-{(2E)-2-[1-(3,4-Dimethoxyphenyl)ethyliden]hydrazino}-2-oxoethyl)-4-fluorbenzamid [German] [ACD/IUPAC Name]
N-(2-{(2E)-2-[1-(3,4-Dimethoxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-4-fluorobenzamide [ACD/IUPAC Name]
N-(2-{(2E)-2-[1-(3,4-Diméthoxyphényl)éthylidène]hydrazino}-2-oxoéthyl)-4-fluorobenzamide [French] [ACD/IUPAC Name]
N-(2-{(2E)-2-[1-(3,4-Dimethoxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-4-fluorobenzamide (non-preferred name)
374092-79-2 [RN]
N-(2-{(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl}-2-oxoethyl)-4-fluorobenzamide (non-preferred name)
N-[1-(3,4-Dimethoxy-phenyl)-ethylidene-hydrazinocarbonylmethyl]-4-fluoro-benzamide
N-[2-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide

    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: 98.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.82
    ACD/KOC (pH 5.5): 316.17
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.82
    ACD/KOC (pH 7.4): 316.17
    Polar Surface Area: 89 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 40.5±7.0 dyne/cm
    Molar Volume: 303.3±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  52.87
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.493E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.212
      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)    :   0.2440
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2565
 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):  3.37E-008 Pa (2.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.9 
       Octanol/air (Koa) model:  40 
   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 =  58.9058 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.179 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    :  1.207E+004
      Log Koc:  4.082 

 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 = 1.037 (BCF = 10.89)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.144E+010  hours   (1.727E+009 days)
    Half-Life from Model Lake : 4.521E+011  hours   (1.884E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.00101         4.36         1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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