ChemSpider 2D Image | Isomethiozin | C12H20N4OS

Isomethiozin

  • Molecular FormulaC12H20N4OS
  • Average mass268.378 Da
  • Monoisotopic mass268.135773 Da
  • ChemSpider ID7850545

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,4-Triazin-5(4H)-one, 6-(1,1-dimethylethyl)-4-[(2-methylpropylidene)amino]-3-(methylthio)- [ACD/Index Name]
1,2,4-Triazin-5(4H)-one, 6-(1,1-dimethylethyl)-4-[[(1E)-2-methylpropylidene]amino]-3-(methylthio)- [ACD/Index Name]
260-532-6 [EINECS]
6-(1,1-Dimethylethyl)-4-[(2-methylpropylidene)amino]-3-(methylthio)-1,2,4-triazin-5(4H)-one
6-(2-Methyl-2-propanyl)-4-[(E)-(2-methylpropyliden)amino]-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-on [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-4-[(E)-(2-methylpropylidene)amino]-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-4-[(E)-(2-méthylpropylidène)amino]-3-(méthylsulfanyl)-1,2,4-triazin-5(4H)-one [French] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-4-{[(1E)-2-methylpropyliden]amino}-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-on
6-(2-Methyl-2-propanyl)-4-{[(1E)-2-methylpropylidene]amino}-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
6-(2-Méthyl-2-propanyl)-4-{[(1E)-2-méthylpropylidène]amino}-3-(méthylsulfanyl)-1,2,4-triazin-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A586128A8M [DBID]
BRN 0664876 [DBID]
DIC 1577 [DBID]
UNII:A586128A8M [DBID]
UNII-A586128A8M [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2174 (estimated with error: 89) NIST Spectra mainlib_245282
      1948 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 57052047; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1953 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 57052047; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1966.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 57052047; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.0±23.2 °C
Index of Refraction: 1.567
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.09
ACD/KOC (pH 5.5): 416.76
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.09
ACD/KOC (pH 7.4): 416.76
Polar Surface Area: 83 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 37.9±7.0 dyne/cm
Molar Volume: 234.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-007  (Modified Grain method)
    MP  (exp database):  159.3 deg C
    VP  (exp database):  3.50E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 7.45E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.319
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.868 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.601E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4358
   Biowin2 (Non-Linear Model)     :   0.0741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1175
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3073
 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):  0.000993 Pa (7.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0984 
       Mackay model           :  0.195 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3696 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.216E+004
      Log Koc:  4.085 

 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 = 2.371 (BCF = 235.2)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.539E+005  hours   (1.475E+004 days)
    Half-Life from Model Lake : 3.861E+006  hours   (1.609E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0201          11           1000       
   Water     11.2            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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