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Search term: MF = 'C_{23}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | (2Z)-N-(3-Fluorophenyl)-2-{[(4-methylphenyl)sulfonyl]hydrazono}-2H-chromene-3-carboxamide | C23H18FN3O4S

(2Z)-N-(3-Fluorophenyl)-2-{[(4-methylphenyl)sulfonyl]hydrazono}-2H-chromene-3-carboxamide

  • Molecular FormulaC23H18FN3O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5279101

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-N-(3-Fluorophenyl)-2-{[(4-methylphenyl)sulfonyl]hydrazono}-2H-chromene-3-carboxamide [ACD/IUPAC Name]
(2Z)-N-(3-Fluorophényl)-2-{[(4-méthylphényl)sulfonyl]hydrazono}-2H-chromène-3-carboxamide [French] [ACD/IUPAC Name]
(2Z)-N-(3-Fluorphenyl)-2-{[(4-methylphenyl)sulfonyl]hydrazono}-2H-chromen-3-carboxamid [German] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-methyl-, 2-[(2Z)-3-[[(3-fluorophenyl)amino]carbonyl]-2H-1-benzopyran-2-ylidene]hydrazide [ACD/Index Name]
(2Z)-N-(3-FLUOROPHENYL)-2-[(4-METHYLBENZENESULFONAMIDO)IMINO]-2H-CHROMENE-3-CARBOXAMIDE
(2Z)-N-(3-FLUOROPHENYL)-2-[(4-METHYLBENZENESULFONAMIDO)IMINO]CHROMENE-3-CARBOXAMIDE
(Z)-N-(3-fluorophenyl)-2-(2-tosylhydrazono)-2H-chromene-3-carboxamide
866342-29-2 [RN]

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

ZINC02688401 [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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-015  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  0.2568
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -14.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0126
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6655  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3407
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3222
 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):  5.83E-010 Pa (4.37E-012 mm Hg)
  Log Koa (Koawin est  ): 18.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+003 
       Octanol/air (Koa) model:  1.7E+006 
   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 = 105.2907 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.315E+005
      Log Koc:  5.635 

 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 = 2.685 (BCF = 484.2)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+013  hours   (5.85E+011 days)
    Half-Life from Model Lake : 1.532E+014  hours   (6.382E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       5.82e-005       2.06         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.39            3.89e+004    0          
     Persistence Time: 8.45e+003 hr

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