ChemSpider 2D Image | 3-Chloro-N'-[(E)-phenylmethylene]-1-benzothiophene-2-carbohydrazide | C16H11ClN2OS

3-Chloro-N'-[(E)-phenylmethylene]-1-benzothiophene-2-carbohydrazide

  • Molecular FormulaC16H11ClN2OS
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5279437

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-N'-[(E)-phenylmethylen]-1-benzothiophen-2-carbohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-[(E)-phenylmethylene]-1-benzothiophene-2-carbohydrazide [ACD/IUPAC Name]
3-Chloro-N'-[(E)-phénylméthylène]-1-benzothiophène-2-carbohydrazide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3-chloro-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
3-Chloro-benzo[b]thiophene-2-carboxylic acid benzylidene-hydrazide
3-chloro-N'-[(E)-phenylmethylidene]-1-benzothiophene-2-carbohydrazide
3-CHLORO-N`-[(1E)-PHENYLMETHYLIDENE]-1-BENZOTHIOPHENE-2-CARBOHYDRAZIDE
MFCD00412065
N-((1E)-2-phenyl-1-azavinyl)(3-chlorobenzo[b]thiophen-2-yl)carboxamide
N'-benzylidene-3-chloro-1-benzo[b]thiophene-2-carbohydrazide

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

BAS 00329476 [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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-008 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):  1.683
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.857E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -9.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1738
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 13.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  8.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4937 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.263 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.51E+004
      Log Koc:  4.876 

 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 = 2.705 (BCF = 506.8)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.525E+007  hours   (2.302E+006 days)
    Half-Life from Model Lake : 6.028E+008  hours   (2.512E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.00667         12.5         1000       
   Water     10.3            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.43            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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