ChemSpider 2D Image | 2-(1H-1,2,4-Triazol-1-ylmethyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide | C10H8N4O3S

2-(1H-1,2,4-Triazol-1-ylmethyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide

  • Molecular FormulaC10H8N4O3S
  • Average mass264.260 Da
  • Monoisotopic mass264.031708 Da
  • ChemSpider ID589378

More details:

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

1,1-Dioxyde de 2-(1H-1,2,4-triazol-1-ylméthyl)-1,2-benzothiazol-3(2H)-one [French] [ACD/IUPAC Name]
1,2-Benzisothiazol-3(2H)-one, 2-(1H-1,2,4-triazol-1-ylmethyl)-, 1,1-dioxide [ACD/Index Name]
2-(1H-1,2,4-Triazol-1-ylmethyl)-1,2-benzothiazol-3(2H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
2-(1H-1,2,4-Triazol-1-ylmethyl)-1,2-benzothiazol-3(2H)-one 1,1-dioxide [ACD/IUPAC Name]
2-(1,2,4-triazolylmethyl)-2-hydrobenzo[d]isothiazole-1,1,3-trione
2-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2-benzisothiazole-1,1,3(2H)-trione
2-[(1H-1,2,4-triazol-1-yl)methyl]-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione
329695-39-8 [RN]
MFCD02169495 [MDL number]
MS-1219

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

ZINC00040000 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 530.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.4±32.9 °C
Index of Refraction: 1.778
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.12
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.13
Polar Surface Area: 94 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 81.4±7.0 dyne/cm
Molar Volume: 156.7±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-007 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):  183.5
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3872.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.3222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6152  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0247
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2895
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 9.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.00204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3094 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  942.4
      Log Koc:  2.974 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.931E+008  hours   (3.305E+007 days)
    Half-Life from Model Lake : 8.652E+009  hours   (3.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.37e-005       13.3         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

Click to predict properties on the Chemicalize site


Advertisement