ChemSpider 2D Image | 3-Chloro-N'-[(E)-(9-methyl-9H-carbazol-3-yl)methylene]-1-benzothiophene-2-carbohydrazide | C23H16ClN3OS

3-Chloro-N'-[(E)-(9-methyl-9H-carbazol-3-yl)methylene]-1-benzothiophene-2-carbohydrazide

  • Molecular FormulaC23H16ClN3OS
  • Average mass417.911 Da
  • Monoisotopic mass417.070251 Da
  • ChemSpider ID7900864

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-N'-[(E)-(9-methyl-9H-carbazol-3-yl)methylen]-1-benzothiophen-2-carbohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-[(E)-(9-methyl-9H-carbazol-3-yl)methylene]-1-benzothiophene-2-carbohydrazide [ACD/IUPAC Name]
3-Chloro-N'-[(E)-(9-méthyl-9H-carbazol-3-yl)méthylène]-1-benzothiophène-2-carbohydrazide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3-chloro-, 2-[(1E)-(9-methyl-9H-carbazol-3-yl)methylene]hydrazide [ACD/Index Name]
3-Chloro-benzo[b]thiophene-2-carboxylic acid (9-methyl-9H-carbazol-3-ylmethylene)-hydrazide
3-chloro-N'-[(E)-(9-methyl-9H-carbazol-3-yl)methylidene]-1-benzothiophene-2-carbohydrazide
3-CHLORO-N`-[(1E)-(9-METHYL-9H-CARBAZOL-3-YL)METHYLIDENE]-1-BENZOTHIOPHENE-2-CARBOHYDRAZIDE
3-CHLORO-N`-[(1E)-(9-METHYLCARBAZOL-3-YL)METHYLIDENE]-1-BENZOTHIOPHENE-2-CARBOHYDRAZIDE
MFCD03757560

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 118.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.05
ACD/BCF (pH 5.5): 23529.62
ACD/KOC (pH 5.5): 46858.29
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 23509.87
ACD/KOC (pH 7.4): 46818.94
Polar Surface Area: 75 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 300.5±7.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-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):  0.000817
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -11.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1609
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8142  (months      )
   Biowin4 (Primary Survey Model) :   2.7914  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5288
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7373
 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  ): 18.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  4.27E+005 
   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 = 217.1325 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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    :  1.086E+006
      Log Koc:  6.036 

 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 = 4.126 (BCF = 1.337e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+010  hours   (1.903E+009 days)
    Half-Life from Model Lake : 4.984E+011  hours   (2.077E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00506         1.18         1000       
   Water     2.04            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 4.93e+003 hr

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