ChemSpider 2D Image | acibenzolar | C7H4N2OS2

acibenzolar

  • Molecular FormulaC7H4N2OS2
  • Average mass196.249 Da
  • Monoisotopic mass195.976501 Da
  • ChemSpider ID8346826

More details:






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

1,2,3-Benzothiadiazol-7-carbothio-S-säure [German] [ACD/IUPAC Name]
1,2,3-benzothiadiazole-7-carbothioic acid [ACD/Index Name]
1,2,3-Benzothiadiazole-7-carbothioic S-acid [ACD/IUPAC Name]
126448-41-7 [RN]
acibenzolar [BSI] [ISO]
Benzo[1,2,3]thiadiazole-7-carbothioic S-Acid
S-Acide de 1,2,3-benzothiadiazole-7-carbothioïque [French] [ACD/IUPAC Name]
T56 BNNSJ FVSH [WLN]
1,2,3-benzothiadiazole-7-carbothioic S-acid
Acibenzolar [ISO]
More...

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

TR536JBP4L [DBID]
UNII:TR536JBP4L [DBID]
UNII-TR536JBP4L [DBID]
  • Miscellaneous
    • Chemical Class:

      A benzothiadiazole that is 1,2,3-benzothiadiazole in which the hydrogen at position 7 is replaced by a sulfanylcarbonyl group. It is used (particularly as its <element>S</element>-methyl thioester) as a fungicide and plant activator. ChEBI CHEBI:73185

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

Density: 1.5±0.1 g/cm3
Boiling Point: 347.5±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 163.9±29.6 °C
Index of Refraction: 1.742
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 128.5±3.0 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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-005 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):  3556
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6541
   Biowin2 (Non-Linear Model)     :   0.5553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7655  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1530
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 7.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  9.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.000738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2811 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.35
      Log Koc:  1.536 

 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 = 0.300 (BCF = 1.996)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.309E+004  hours   (2629 days)
    Half-Life from Model Lake : 6.884E+005  hours   (2.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.242           14           1000       
   Water     33              360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 571 hr




                    

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