ChemSpider 2D Image | MFCD00942304 | C8H12N4OS2

MFCD00942304

  • Molecular FormulaC8H12N4OS2
  • Average mass244.337 Da
  • Monoisotopic mass244.045258 Da
  • ChemSpider ID4589397
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-(3-Allyl-4-oxo-1,3-thiazolidin-2-yliden)-N-methylhydrazincarbothioamid [German] [ACD/IUPAC Name]
(2Z)-2-(3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)-N-methylhydrazinecarbothioamide [ACD/IUPAC Name]
(2Z)-2-(3-Allyl-4-oxo-1,3-thiazolidin-2-ylidène)-N-méthylhydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-[3-Allyl-4-oxo-thiazolidine-2-ylidene]-4-methyl-thiosemicarbazone
87958-67-6 [RN]
CGP 52608
Hydrazinecarbothioamide, N-methyl-2-[4-oxo-3-(2-propen-1-yl)-2-thiazolidinylidene]-, (2Z)- [ACD/Index Name]
MFCD00942304
N-Methyl-2-[4-oxo-3-(2-propen-1-yl)-2-thiazolidinylidene]-hydrazinecarbothioamide
1-Methyl-3-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15629 [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: 346.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 163.2±25.9 °C
Index of Refraction: 1.665
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.36
ACD/KOC (pH 5.5): 64.23
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 37.40
Polar Surface Area: 114 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 176.6±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 7.13E-006 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):  6123
       log Kow used: 0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -12.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0515
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9061  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3266
   Biowin6 (MITI Non-Linear Model):   0.1208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6938
 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):  0.000951 Pa (7.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00316 
       Octanol/air (Koa) model:  9.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.202 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.5911 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.5
      Log Koc:  2.160 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.896E+011  hours   (1.207E+010 days)
    Half-Life from Model Lake : 3.159E+012  hours   (1.316E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.85e-008       1.36         1000       
   Water     43.1            900          1000       
   Soil      56.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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