ChemSpider 2D Image | Metsulfuron-methyl | C14H15N5O6S

Metsulfuron-methyl

  • Molecular FormulaC14H15N5O6S
  • Average mass381.364 Da
  • Monoisotopic mass381.074310 Da
  • ChemSpider ID47883

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

2-[[[[(4-Methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]benzoic acid methyl ester
2-{[(4-Méthoxy-6-méthyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate de méthyle [French] [ACD/IUPAC Name]
2589ET7417
74223-64-6 [RN]
Acide N'-{[2-(méthoxycarbonyl)phényl]sulfonyl}-N-[(2Z)-6-méthoxy-4-méthyl-1,3,5-triazin-2(1H)-ylidène]carbamimidique [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[(1E)-hydroxy[[(2Z)-6-methoxy-4-methyl-1,3,5-triazin-2(1H)-ylidene]amino]methylene]amino]sulfonyl]-, methyl ester [ACD/Index Name]
Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester [ACD/Index Name]
DPD 63760M
DPX T6376
Methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46432_RIEDEL [DBID]
AIDS040011 [DBID]
AIDS-040011 [DBID]
BRN 0587472 [DBID]
C10946 [DBID]
Caswell No. 419H [DBID]
CBDivE_002527 [DBID]
DPX 6376 [DBID]
EPA Pesticide Chemical Code 122010 [DBID]
HSDB 6849 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A <element>N</element>-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogen s of the remaining urea group. ChEBI CHEBI:39678

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: 1.594
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.64
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.61
Polar Surface Area: 158 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 69.1±3.0 dyne/cm
Molar Volume: 258.8±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) =  2.00
    Log Kow (Exper. database match) =  2.20
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-011  (Modified Grain method)
    MP  (exp database):  158 deg C
    VP  (exp database):  2.50E-12 mm Hg at 25 deg C
    Subcooled liquid VP: 5.17E-011 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):  52.75
       log Kow used: 2.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9500 mg/L (25 deg C)
        Exper. Ref:  BEYER,EMJR ET AL. (1988); PH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.898 mg/L
    Wat Sol (Exper. database match) =  9500.00
       Exper. Ref:  BEYER,EMJR ET AL. (1988); PH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (exp database)
  Log Kaw used:  -11.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9363
   Biowin2 (Non-Linear Model)     :   0.2267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1178  (months      )
   Biowin4 (Primary Survey Model) :   3.4776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1951
 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):  6.89E-009 Pa (5.17E-011 mm Hg)
  Log Koa (Koawin est  ): 13.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  435 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5777 E-12 cm3/molecule-sec
      Half-Life =     4.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.793 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    :  69.22
      Log Koc:  1.840 

 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 = 0.674 (BCF = 4.721)
       log Kow used: 2.20 (expkow database)

 Volatilization from Water:
    Henry LC:  7.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+010  hours   (6.335E+008 days)
    Half-Life from Model Lake : 1.659E+011  hours   (6.911E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000101        99.6         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr




                    

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