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ChemSpider 2D Image | acibenzolar-S-methyl | C8H6N2OS2

acibenzolar-S-methyl

  • Molecular FormulaC8H6N2OS2
  • Average mass210.276 Da
  • Monoisotopic mass209.992157 Da
  • ChemSpider ID77928

More details:



Featured data source



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

1,2,3-Benzothiadiazole-7-carbothioate de S-méthyle [French] [ACD/IUPAC Name]
1,2,3-Benzothiadiazole-7-carbothioic acid, S-methyl ester [ACD/Index Name]
135158-54-2 [RN]
420-050-0 [EINECS]
7-(Methylthiocarbonyl)-benzo-1,2,3-thiadiazole
acibenzolar-S-methyl [BSI] [ISO]
acibenzolar-S-metil [Portuguese]
Actigard [Trade name]
ANNEX I INDEX 016-083-00-1
More...

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

. [DBID]
CGA 245704 [DBID]
HSDB 7021 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Ether; Ester; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3789
    • Chemical Class:

      A benzothiadiazole that is the <element>S</element>-methyl thioester derivative of acibenzolar. A profungicide (by hydrolysis of the thioester group to give the corresponding carboxylic acid), it is u sed as a fungicide and plant activator on a variety of crops, including cotton, chili peppers, lettuce, onions, spinach, tobacco, and tomatoes. ChEBI CHEBI:73178

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

Density: 1.5±0.1 g/cm3
Boiling Point: 331.8±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 154.5±29.6 °C
Index of Refraction: 1.711
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.12
ACD/KOC (pH 5.5): 308.92
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.12
ACD/KOC (pH 7.4): 308.92
Polar Surface Area: 96 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 145.0±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) =  1.55
    Log Kow (Exper. database match) =  3.10
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000914  (Modified Grain method)
    MP  (exp database):  132.9 deg C
    BP  (exp database):  267 deg C
    VP  (exp database):  3.30E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 3.85E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  87.22
       log Kow used: 3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.7 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2523.3 mg/L
    Wat Sol (Exper. database match) =  7.70
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.19E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (exp database)
  Log Kaw used:  -5.313  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1117
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  0.00513 Pa (3.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000584 
       Octanol/air (Koa) model:  6.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  0.00506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9387 E-12 cm3/molecule-sec
      Half-Life =     1.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.37
      Log Koc:  1.822 

 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 = 1.687 (BCF = 48.64)
       log Kow used: 3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.19E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       7136  hours   (297.3 days)
    Half-Life from Model Lake : 7.797E+004  hours   (3249 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.466           32.3         1000       
   Water     15.6            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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