ChemSpider 2D Image | 5-Methyl-2-thiophenecarboxaldehyde thiosemicarbazone | C7H9N3S2

5-Methyl-2-thiophenecarboxaldehyde thiosemicarbazone

  • Molecular FormulaC7H9N3S2
  • Average mass199.296 Da
  • Monoisotopic mass199.023788 Da
  • ChemSpider ID4516223

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(5-Methyl-2-thienyl)methylen]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[(5-Methyl-2-thienyl)methylene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[(5-Méthyl-2-thiényl)méthylène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
21512-15-2 [RN]
5-Methyl-2-thiophenecarboxaldehyde thiosemicarbazone
Hydrazinecarbothioamide, 2-[(5-methyl-2-thienyl)methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinecarbothioamide
(E)-[(5-METHYLTHIOPHEN-2-YL)METHYLIDENE]AMINOTHIOUREA
[(E)-(5-methylthiophen-2-yl)methylideneamino]thiourea
[(E)-[(5-METHYLTHIOPHEN-2-YL)METHYLIDENE]AMINO]THIOUREA
More...

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

3190 [DBID]
34RU0N173Q [DBID]
AN-329/40183941 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 347.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.8±28.4 °C
    Index of Refraction: 1.686
    Molar Refractivity: 55.2±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.25
    ACD/KOC (pH 5.5): 278.20
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.24
    ACD/KOC (pH 7.4): 278.05
    Polar Surface Area: 111 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 50.6±7.0 dyne/cm
    Molar Volume: 145.2±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000295 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):  433.9
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9175
   Biowin2 (Non-Linear Model)     :   0.9691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2940
   Biowin6 (MITI Non-Linear Model):   0.1777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2613
 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):  0.0393 Pa (0.000295 mm Hg)
  Log Koa (Koawin est  ): 8.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-005 
       Octanol/air (Koa) model:  6.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00275 
       Mackay model           :  0.00606 
       Octanol/air (Koa) model:  0.00525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0147 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.2
      Log Koc:  2.544 

 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 = 1.110 (BCF = 12.88)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+004  hours   (1688 days)
    Half-Life from Model Lake : 4.421E+005  hours   (1.842E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.0693          2.21         1000       
   Water     22.1            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.14            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement