ChemSpider 2D Image | (2E)-2-[4-(Methylsulfanyl)benzylidene]hydrazinecarbothioamide | C9H11N3S2

(2E)-2-[4-(Methylsulfanyl)benzylidene]hydrazinecarbothioamide

  • Molecular FormulaC9H11N3S2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259143

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Methylsulfanyl)benzyliden]hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-[4-(Methylsulfanyl)benzylidene]hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-[4-(Méthylsulfanyl)benzylidène]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[4-(methylthio)phenyl]methylene]-, (2E)- [ACD/Index Name]
(E)-{[4-(METHYLSULFANYL)PHENYL]METHYLIDENE}AMINOTHIOUREA
[(E)-(4-methylsulfanylphenyl)methylideneamino]thiourea
[(E)-{[4-(METHYLSULFANYL)PHENYL]METHYLIDENE}AMINO]THIOUREA
{[(1E)-2-(4-methylthiophenyl)-1-azavinyl]amino}aminomethane-1-thione
2-{(E)-[4-(methylsulfanyl)phenyl]methylidene}-1-hydrazinecarbothioamide
4-(methylsulfanyl)benzaldehyde thiosemicarbazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40183916 [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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-006  (Modified Grain method)
    Subcooled liquid VP: 6.44E-005 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):  200.4
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.691E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -7.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.0886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1600
 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):  0.00859 Pa (6.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.0023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  0.155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.1281 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 1.289 (BCF = 19.47)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.842E+005  hours   (3.684E+004 days)
    Half-Life from Model Lake : 9.646E+006  hours   (4.019E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00768         2.51         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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