ChemSpider 2D Image | N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-3,4-dichloro-1-benzothiophene-2-carbohydrazide | C17H10Cl2N2O3S

N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-3,4-dichloro-1-benzothiophene-2-carbohydrazide

  • Molecular FormulaC17H10Cl2N2O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266725

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzo[b]thiophene-2-carboxylic acid, 3,4-dichloro-, 2-[(1E)-1,3-benzodioxol-5-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylen]-3,4-dichlor-1-benzothiophen-2-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-3,4-dichloro-1-benzothiophene-2-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylméthylène]-3,4-dichloro-1-benzothiophène-2-carbohydrazide [French] [ACD/IUPAC Name]
3,4-Dichloro-benzo[b]thiophene-2-carboxylic acid benzo[1,3]dioxol-5-ylmethylene-hydrazide
444930-43-2 [RN]
MFCD02606553
N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azavinyl)(3,4-dichlorobenzo[b]thiophen-2-yl)carboxamide
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-3,4-dichloro-1-benzothiophene-2-carbohydrazide
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3,4-dichloro-1-benzothiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604719 [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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-012  (Modified Grain method)
    Subcooled liquid VP: 6.78E-010 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):  2.143
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6459 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.340E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4992
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8996  (months      )
   Biowin4 (Primary Survey Model) :   2.9302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4302
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2757
 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):  9.04E-008 Pa (6.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.2 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.0350 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.018 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1343
      Log Koc:  3.128 

 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 = 2.182 (BCF = 152.2)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.466E+008  hours   (1.861E+007 days)
    Half-Life from Model Lake : 4.872E+009  hours   (2.03E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.011           0.685        1000       
   Water     11.7            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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