ChemSpider 2D Image | Methisazone | C10H10N4OS

Methisazone

  • Molecular FormulaC10H10N4OS
  • Average mass234.278 Da
  • Monoisotopic mass234.057526 Da
  • ChemSpider ID4512511

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-yliden)hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-(1-Methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-(1-Méthyl-2-oxo-1,2-dihydro-3H-indol-3-ylidène)hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-(1,2-dihydro-1-methyl-2-oxo-3H-indol-3-ylidene)-, (2E)- [ACD/Index Name]
K3QML4J07E
Methisazone [BAN] [USAN]
N-METHYLISATIN-3-THIOSEMICARBAZONE
(3E)-1-methyl-1H-indole-2,3-dione 3-thiosemicarbazone
[(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)amino]thiourea
[(3E)-1-METHYL-2-OXOINDOL-3-YLIDENE]AMINOTHIOUREA
More...

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

1742 [DBID]
ZINC00001705 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 410.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.0±24.0 °C
Index of Refraction: 1.732
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.27
ACD/KOC (pH 5.5): 129.54
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.18
ACD/KOC (pH 7.4): 127.57
Polar Surface Area: 103 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 158.7±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    MP  (exp database):  245 deg C
    Subcooled liquid VP: 3.33E-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):  4199
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2542.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0563
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9206  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.1228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7610
 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):  0.000444 Pa (3.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00676 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4533 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.9
      Log Koc:  1.857 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+008  hours   (7.045E+006 days)
    Half-Life from Model Lake : 1.845E+009  hours   (7.686E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000222        2.58         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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