ChemSpider 2D Image | 4-Cyano-N'-{(E)-[4-(diethylamino)-2-methoxyphenyl]methylene}-2-fluorobenzohydrazide | C20H21FN4O2

4-Cyano-N'-{(E)-[4-(diethylamino)-2-methoxyphenyl]methylene}-2-fluorobenzohydrazide

  • Molecular FormulaC20H21FN4O2
  • Average mass368.405 Da
  • Monoisotopic mass368.164856 Da
  • ChemSpider ID7840536
  • Double-bond stereo - Double-bond stereo


More details:






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

4-Cyan-N'-{(E)-[4-(diethylamino)-2-methoxyphenyl]methylen}-2-fluorbenzohydrazid [German] [ACD/IUPAC Name]
4-Cyano-N'-{(E)-[4-(diethylamino)-2-methoxyphenyl]methylene}-2-fluorobenzohydrazide [ACD/IUPAC Name]
4-Cyano-N'-{(E)-[4-(diéthylamino)-2-méthoxyphényl]méthylène}-2-fluorobenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-cyano-2-fluoro-, 2-[(1E)-[4-(diethylamino)-2-methoxyphenyl]methylene]hydrazide [ACD/Index Name]
356087-42-8 [RN]
4-Cyano-2-fluoro-benzoic acid (4-diethylamino-2-methoxy-benzylidene)-hydrazide
4-cyano-N-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-fluorobenzamide
4-CYANO-N`-[(1E)-[4-(DIETHYLAMINO)-2-METHOXYPHENYL]METHYLIDENE]-2-FLUOROBENZOHYDRAZIDE
4-cyano-N'-{(E)-[4-(diethylamino)-2-methoxyphenyl]methylidene}-2-fluorobenzohydrazide
N-{(1E)-2-[4-(diethylamino)-2-methoxyphenyl]-1-azavinyl}(4-cyano-2-fluorophenyl)carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 103.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 92.95
ACD/KOC (pH 5.5): 825.81
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.52
ACD/KOC (pH 7.4): 1079.60
Polar Surface Area: 78 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 318.5±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 4.13E-009 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):  6.671
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -12.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0042
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0536  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7870
 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):  5.51E-007 Pa (4.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45 
       Octanol/air (Koa) model:  719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.9766 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9160
      Log Koc:  3.962 

 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 = 1.636 (BCF = 43.28)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+011  hours   (5.238E+009 days)
    Half-Life from Model Lake : 1.371E+012  hours   (5.714E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       6e-006          1.14         1000       
   Water     6.66            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.202           3.89e+004    0          
     Persistence Time: 6.58e+003 hr




                    

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