ChemSpider 2D Image | N'-[(4Z)-2-Oxo-3-(2-thienylmethyl)-1,3-thiazolidin-4-ylidene]-2-thiophenecarbohydrazide | C13H11N3O2S3

N'-[(4Z)-2-Oxo-3-(2-thienylmethyl)-1,3-thiazolidin-4-ylidene]-2-thiophenecarbohydrazide

  • Molecular FormulaC13H11N3O2S3
  • Average mass337.440 Da
  • Monoisotopic mass337.001343 Da
  • ChemSpider ID4550615

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Thiophenecarboxylic acid, 2-[(4Z)-2-oxo-3-(2-thienylmethyl)-4-thiazolidinylidene]hydrazide [ACD/Index Name]
N'-[(4Z)-2-Oxo-3-(2-thienylmethyl)-1,3-thiazolidin-4-yliden]-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-[(4Z)-2-Oxo-3-(2-thienylmethyl)-1,3-thiazolidin-4-ylidene]-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-[(4Z)-2-Oxo-3-(2-thiénylméthyl)-1,3-thiazolidin-4-ylidène]-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]

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

ASN 04935495 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.779
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.37
ACD/KOC (pH 5.5): 172.61
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 169.25
Polar Surface Area: 144 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 72.0±7.0 dyne/cm
Molar Volume: 214.7±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-012  (Modified Grain method)
    Subcooled liquid VP: 7.1E-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):  36.01
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  161.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.958E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -9.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6664
   Biowin2 (Non-Linear Model)     :   0.3157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3219
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1362
 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):  9.47E-008 Pa (7.1E-010 mm Hg)
  Log Koa (Koawin est  ): 12.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.7 
       Octanol/air (Koa) model:  0.615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6120 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.267 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3921
      Log Koc:  3.593 

 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 = 1.384 (BCF = 24.21)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.151E+008  hours   (8.962E+006 days)
    Half-Life from Model Lake : 2.347E+009  hours   (9.777E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.0532          4.53         1000       
   Water     16.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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