ChemSpider 2D Image | Bensulfuron-methyl [ANSI, WSSA] | C16H18N4O7S

Bensulfuron-methyl [ANSI, WSSA]

  • Molecular FormulaC16H18N4O7S
  • Average mass410.402 Da
  • Monoisotopic mass410.089630 Da
  • ChemSpider ID49630

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2-({[(4,6-Diméthoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}méthyl)benzoate de méthyle [French] [ACD/IUPAC Name]
401-340-6 [EINECS]
83055-99-6 [RN]
Bensulfuron-methyl [ANSI, WSSA] [BSI] [ISO]
Benzoic acid, 2-[[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]methyl]-, methyl ester [ACD/Index Name]
Bianmihuanglong
DG8733000
Methyl 2-({[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}methyl)benzoate [ACD/IUPAC Name]
Methyl 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}methyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
37897_RIEDEL [DBID]
AIDS179822 [DBID]
AIDS-179822 [DBID]
C10937 [DBID]
EPA Pesticide Chemical Code 128820 [DBID]
F 5384 [DBID]
PS1082_SUPELCO [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Amide; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D4478
    • Chemical Class:

      The methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. ChEBI CHEBI:3017

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.92
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.56
Polar Surface Area: 154 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 285.4±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) =  1.41
    Log Kow (Exper. database match) =  2.45
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-012  (Modified Grain method)
    MP  (exp database):  187 deg C
    VP  (exp database):  2.10E-14 mm Hg at 25 deg C
    Subcooled liquid VP: 8.4E-013 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):  21.34
       log Kow used: 2.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (25 deg C)
        Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  244.37 mg/L
    Wat Sol (Exper. database match) =  120.00
       Exper. Ref:  WAUCHOPE,RD ET AL (1991A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-014  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.78E-15  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (exp database)
  Log Kaw used:  -12.811  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  15.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9902
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6408
 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):  1.12E-010 Pa (8.4E-013 mm Hg)
  Log Koa (Koawin est  ): 15.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+004 
       Octanol/air (Koa) model:  448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1620 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.25
      Log Koc:  1.522 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.187 (BCF = 15.36)
       log Kow used: 2.45 (expkow database)

 Volatilization from Water:
    Henry LC:  3.78E-015 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.138E+011  hours   (1.307E+010 days)
    Half-Life from Model Lake : 3.423E+012  hours   (1.426E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.41e-005       1.22         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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