ChemSpider 2D Image | 4-Fluoro-N-(4-{[2-(1-phenylethylidene)hydrazino]carbonyl}phenyl)benzamide | C22H18FN3O2

4-Fluoro-N-(4-{[2-(1-phenylethylidene)hydrazino]carbonyl}phenyl)benzamide

  • Molecular FormulaC22H18FN3O2
  • Average mass375.396 Da
  • Monoisotopic mass375.138306 Da
  • ChemSpider ID871604

More details:

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

4-Fluor-N-(4-{[2-(1-phenylethyliden)hydrazino]carbonyl}phenyl)benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-(4-{[2-(1-phenylethylidene)hydrazino]carbonyl}phenyl)benzamide [ACD/IUPAC Name]
4-Fluoro-N-(4-{[2-(1-phényléthylidène)hydrazino]carbonyl}phényl)benzamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-fluorobenzoyl)amino]-, 2-(1-phenylethylidene)hydrazide [ACD/Index Name]
329051-48-1 [RN]
4-[(4-fluorobenzoyl)amino]-N-(1-phenylethylideneamino)benzamide
4-fluoro-N-(4-{[2-(1-phenylethylidene)hydrazinyl]carbonyl}phenyl)benzamide
4-Fluoro-N-[4-(1-phenyl-ethylidene-hydrazinocarbonyl)-phenyl]-benzamide
AC1LJYPM
AGN-PC-0JZB3W
More...

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

AK-968/40642396 [DBID]
MLS000543729 [DBID]
SMR000159693 [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: 1.601
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.90
ACD/KOC (pH 5.5): 1888.20
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.91
ACD/KOC (pH 7.4): 1888.23
Polar Surface Area: 71 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 311.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-013  (Modified Grain method)
    Subcooled liquid VP: 5.58E-011 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):  0.3151
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0971
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9304  (months      )
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1534
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  7.44E-009 Pa (5.58E-011 mm Hg)
  Log Koa (Koawin est  ): 15.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  403 
       Octanol/air (Koa) model:  1.6E+003 
   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 =  23.5083 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.460 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    :  4.343E+004
      Log Koc:  4.638 

 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 = 3.032 (BCF = 1076)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.265E+009  hours   (1.777E+008 days)
    Half-Life from Model Lake : 4.652E+010  hours   (1.938E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0252          10.9         1000       
   Water     7.07            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  15.5            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement