ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-N-(2-{(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazino}-2-oxoethyl)benzenesulfonamide | C22H18Cl2FN3O3S

N-(3,4-Dichlorophenyl)-N-(2-{(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazino}-2-oxoethyl)benzenesulfonamide

  • Molecular FormulaC22H18Cl2FN3O3S
  • Average mass494.366 Da
  • Monoisotopic mass493.042999 Da
  • ChemSpider ID17952876

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(3,4-Dichlorophenyl)-N-(2-{(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazino}-2-oxoethyl)benzenesulfonamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-N-(2-{(2Z)-2-[1-(4-fluorophényl)éthylidène]hydrazino}-2-oxoéthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorphenyl)-N-(2-{(2Z)-2-[1-(4-fluorphenyl)ethyliden]hydrazino}-2-oxoethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-[(1Z)-2-(4-fluorophenyl)-1-azaprop-1-enyl]-2-[(3,4-dichlorophenyl)(phenylsulfonyl)amino]acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.618
Molar Refractivity: 125.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5147.50
ACD/KOC (pH 5.5): 15788.93
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5146.93
ACD/KOC (pH 7.4): 15787.20
Polar Surface Area: 87 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 359.3±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-014  (Modified Grain method)
    Subcooled liquid VP: 6.87E-012 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):  0.007471
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0079092 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.752E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5346
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8222  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5804
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9490
 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):  9.16E-010 Pa (6.87E-012 mm Hg)
  Log Koa (Koawin est  ): 15.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E+003 
       Octanol/air (Koa) model:  1.71E+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 =  18.0791 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.099 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    :  1.208E+006
      Log Koc:  6.082 

 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 = 3.824 (BCF = 6670)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.894E+008  hours   (2.039E+007 days)
    Half-Life from Model Lake : 5.339E+009  hours   (2.225E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.0363          14.2         1000       
   Water     1.61            4.32e+003    1000       
   Soil      55.5            8.64e+003    1000       
   Sediment  42.9            3.89e+004    0          
     Persistence Time: 9.93e+003 hr

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