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ChemSpider 2D Image | N'-[(E)-{4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]phenyl}methylene]-4-methylbenzenesulfonohydrazide | C18H14ClFN4O3S

N'-[(E)-{4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]phenyl}methylene]-4-methylbenzenesulfonohydrazide

  • Molecular FormulaC18H14ClFN4O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5273376

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonic acid, 4-methyl-, 2-[(1E)-[4-[(2-chloro-5-fluoro-4-pyrimidinyl)oxy]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{4-[(2-Chlor-5-fluor-4-pyrimidinyl)oxy]phenyl}methylen]-4-methylbenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]phenyl}methylene]-4-methylbenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-{4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]phényl}méthylène]-4-méthylbenzènesulfonohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-{4-[(2-Chloro-5-fluoropyrimidin-4-yl)oxy]phenyl}methylene]-4-methylbenzenesulfonohydrazide
354774-74-6 [RN]
N'-((1E)-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]phenyl}methylene)-4-methylbenzenesulfonohydrazide
N-[(E)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
N'-[(E)-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]phenyl}methylidene]-4-methylbenzene-1-sulfonohydrazide
N'-[(E)-{4-[(2-chloro-5-fluoropyrimidin-4-yl)oxy]phenyl}methylidene]-4-methylbenzenesulfonohydrazide
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    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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  6.614
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.574E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2586
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2154
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5857
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 12.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  0.596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6462 E-12 cm3/molecule-sec
      Half-Life =     1.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.599E+005
      Log Koc:  5.204 

 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 = 1.586 (BCF = 38.59)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.278E+008  hours   (5.324E+006 days)
    Half-Life from Model Lake : 1.394E+009  hours   (5.808E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00834         38.6         1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.186           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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