ChemSpider 2D Image | N'~1~,N'~4~-Bis[(E)-3-thienylmethylene]succinohydrazide | C14H14N4O2S2

N'1,N'4-Bis[(E)-3-thienylmethylene]succinohydrazide

  • Molecular FormulaC14H14N4O2S2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5266609

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanedioic acid, bis[2-[(1E)-3-thienylmethylene]hydrazide] [ACD/Index Name]
N'1,N'4-Bis[(E)-3-thienylmethylen]succinohydrazid [German] [ACD/IUPAC Name]
N'1,N'4-Bis[(E)-3-thienylmethylene]succinohydrazide [ACD/IUPAC Name]
N'1,N'4-Bis[(E)-3-thiénylméthylène]succinohydrazide [French] [ACD/IUPAC Name]
444924-74-7 [RN]
MFCD02372320
N,N'-bis[(E)-thiophen-3-ylmethylideneamino]butanediamide
N'1,N'4-bis[(1E)-3-thienylmethylene]succinohydrazide
N'1,N'4-bis[(E)-thiophen-3-ylmethylidene]butanedihydrazide
XAVBXJDWCOAEJU-BGPOSVGRSA-N

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

AK-968/15603545 [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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  954.3
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6094.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.749E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -11.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.1493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1541
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3817
 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):  3.72E-008 Pa (2.79E-010 mm Hg)
  Log Koa (Koawin est  ): 12.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.6 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5631 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.958 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    :  5.131E+004
      Log Koc:  4.710 

 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 = 0.117 (BCF = 1.309)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+010  hours   (9.067E+008 days)
    Half-Life from Model Lake : 2.374E+011  hours   (9.892E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00331         3.91         1000       
   Water     40              900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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