ChemSpider 2D Image | N'-[(E)-(4-Chloro-3-nitrophenyl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide | C16H14ClN3O3S

N'-[(E)-(4-Chloro-3-nitrophenyl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide

  • Molecular FormulaC16H14ClN3O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266655

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-, 2-[(1E)-(4-chloro-3-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Chlor-3-nitrophenyl)methylen]-4,5,6,7-tetrahydro-1-benzothiophen-3-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Chloro-3-nitrophenyl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Chloro-3-nitrophényl)méthylène]-4,5,6,7-tétrahydro-1-benzothiophène-3-carbohydrazide [French] [ACD/IUPAC Name]
4,5,6,7-Tetrahydro-benzo[b]thiophene-3-carboxylic acid (4-chloro-3-nitro-benzylidene)-hydrazide
444926-06-1 [RN]
MFCD02372462
N'-[(E)-(4-chloro-3-nitrophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
N'-{4-chloro-3-nitrobenzylidene}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15603975 [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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  1.067
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -10.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0869
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0190  (months      )
   Biowin4 (Primary Survey Model) :   3.0491  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4516
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5870
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.2200 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  1.286E+005
      Log Koc:  5.109 

 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 = 2.267 (BCF = 184.7)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.137E+009  hours   (1.307E+008 days)
    Half-Life from Model Lake : 3.422E+010  hours   (1.426E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.000647        0.592        1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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