ChemSpider 2D Image | tricyclazole [ANSI] | C9H7N3S

tricyclazole [ANSI]

  • Molecular FormulaC9H7N3S
  • Average mass189.237 Da
  • Monoisotopic mass189.036072 Da
  • ChemSpider ID35726

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

1,2,4-Triazolo[3,4-b]benzothiazole, 5-methyl- [ACD/Index Name]
255-559-5 [EINECS]
41814-78-2 [RN]
5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol [German] [ACD/IUPAC Name]
5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole [ACD/IUPAC Name]
5-Méthyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole [French] [ACD/IUPAC Name]
5-Methyl-1,2,4-triazolo(3,4-b)benzothiazole (9CI)
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole
Beam [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EL 291 [DBID]
45808_RIEDEL [DBID]
BRN 0980261 [DBID]
Caswell No. 884C [DBID]
EL-291 [DBID]
EPA Pesticide Chemical Code 120201 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-106294
      H302 Biosynth W-106294
      IRRITANT Matrix Scientific 085919
      Warning Biosynth W-106294
    • Chemical Class:

      A triazolobenzothiazole that is [1,2,4]triazolo[3,4-<ital>b</ital>][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not ap proved for use within the European Union. ChEBI CHEBI:81783
  • Gas Chromatography
    • Retention Index (Kovats):

      1683 (estimated with error: 89) NIST Spectra mainlib_125482, replib_91142, replib_366556
    • Retention Index (Normal Alkane):

      2185 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 41814782; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri
      2148.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>20C/min =>120C => 5C/min => 300C(10min); CAS no: 41814782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of 124 pesticides with capillary GC-FTD and GC-ECD, 2003.) NIST Spectra nist ri
      2162.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 275 C; End time: 3 min; Start time: 5 min; CAS no: 41814782; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      2153.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C 92 min) ^ 40 0C/min -> 60 0C ^ 4 0C/min -> 310 0C (10 min); CAS no: 41814782; Active phase: SPB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Draper, W.M., Optimizing nitrogen-phosphorus detector gas chromatography for pesticide analysis, J. Agric. Food Chem., 43, 1995, 2077-2082.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.806
Molar Refractivity: 54.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.98
ACD/KOC (pH 5.5): 367.96
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.01
ACD/KOC (pH 7.4): 368.39
Polar Surface Area: 58 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 125.7±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000518 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):  64.02
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  990.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -8.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7121
   Biowin2 (Non-Linear Model)     :   0.7107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7061  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2235
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0691 Pa (0.000518 mm Hg)
  Log Koa (Koawin est  ): 10.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-005 
       Octanol/air (Koa) model:  0.00446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00157 
       Mackay model           :  0.00346 
       Octanol/air (Koa) model:  0.263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2251 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.012E+004
      Log Koc:  4.005 

 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 = 0.904 (BCF = 8.018)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.972E+006  hours   (2.072E+005 days)
    Half-Life from Model Lake : 5.424E+007  hours   (2.26E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00151         10.6         1000       
   Water     21.7            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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