ChemSpider 2D Image | N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-thiophenecarbohydrazide | C13H10N2O3S

N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-thiophenecarbohydrazide

  • Molecular FormulaC13H10N2O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265511

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxylic acid, 2-[(1E)-1,3-benzodioxol-5-ylmethylene]hydrazide [ACD/Index Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylen]-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylmethylene]-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-1,3-Benzodioxol-5-ylméthylène]-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
1400815-07-7 [RN]
N-((1E)-2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-azavinyl)-2-thienylcarboxamide
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]thiophene-2-carboxamide
ZUPWGVRDMIWQIZ-VGOFMYFVSA-N

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

AK-778/11412024 [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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-007 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):  1398
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9190.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -8.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0778
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0887
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4711
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 9.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  0.00237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.9030 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.564 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): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.33
      Log Koc:  1.637 

 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 = 0.284 (BCF = 1.925)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+007  hours   (8.348E+005 days)
    Half-Life from Model Lake : 2.186E+008  hours   (9.107E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00225         0.676        1000       
   Water     37.2            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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