ChemSpider 2D Image | N-(2-{(2E)-2-[4-(Benzyloxy)benzylidene]hydrazino}-2-oxoethyl)-N-(4-fluorophenyl)methanesulfonamide | C23H22FN3O4S

N-(2-{(2E)-2-[4-(Benzyloxy)benzylidene]hydrazino}-2-oxoethyl)-N-(4-fluorophenyl)methanesulfonamide

  • Molecular FormulaC23H22FN3O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268927

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(2-{(2E)-2-[4-(Benzyloxy)benzyliden]hydrazino}-2-oxoethyl)-N-(4-fluorphenyl)methansulfonamid [German] [ACD/IUPAC Name]
N-(2-{(2E)-2-[4-(Benzyloxy)benzylidene]hydrazino}-2-oxoethyl)-N-(4-fluorophenyl)methanesulfonamide [ACD/IUPAC Name]
N-(2-{(2E)-2-[4-(Benzyloxy)benzylidène]hydrazino}-2-oxoéthyl)-N-(4-fluorophényl)méthanesulfonamide [French] [ACD/IUPAC Name]
2-(4-fluoro-N-methylsulfonylanilino)-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
498533-18-9 [RN]
CNLWRCSUWGPFIA-MFKUBSTISA-N
N-({N`-[(1E)-[4-(BENZYLOXY)PHENYL]METHYLIDENE]HYDRAZINECARBONYL}METHYL)-N-(4-FLUOROPHENYL)METHANESULFONAMIDE
N-(2-{(2E)-2-[4-(benzyloxy)benzylidene]hydrazinyl}-2-oxoethyl)-N-(4-fluorophenyl)methanesulfonamide (non-preferred name)
N-(4-Benzyloxy-benzylidene-hydrazinocarbonylmethyl)-N-(4-fluoro-phenyl)-methanesulfonamide

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

AO-081/40681568 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.8245
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0193
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0361
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 15.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  406 
   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 =  55.6263 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.307 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    :  3.219E+005
      Log Koc:  5.508 

 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 = 2.205 (BCF = 160.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+010  hours   (5.978E+008 days)
    Half-Life from Model Lake : 1.565E+011  hours   (6.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0127          4.62         1000       
   Water     5.01            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  1.16            3.89e+004    0          
     Persistence Time: 6.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement