ChemSpider 2D Image | halosulfuron-methyl | C13H15ClN6O7S

halosulfuron-methyl

  • Molecular FormulaC13H15ClN6O7S
  • Average mass434.812 Da
  • Monoisotopic mass434.041138 Da
  • ChemSpider ID82861

More details:

Featured data source
The Merck Index Online

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

100784-20-1 [RN]
1H-Pyrazole-4-carboxylic acid, 3-chloro-5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-, methyl ester [ACD/Index Name]
3-Chloro-5-[[[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-1-methyl-1H-pyrazole-4-carboxylic acid methyl ester
3-Chloro-5-{[(4,6-diméthoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-méthyl-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
7783327 [Beilstein]
halosulfuron-methyl [BSI] [ISO]
Methyl 3-chloro-5-(4,6-dimethoxy-2-pyrimidinylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate
Methyl 3-chloro-5-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazole-4-carboxylate
Methyl-3-chlor-5-{[(4,6-dimethoxy-2-pyrimidinyl)carbamoyl]sulfamoyl}-1-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 841101 [DBID]
MON 12000 [DBID]
MON 12037 [DBID]
NC 311 [DBID]
NC 319 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Ether; Amide; Ester; Food Toxin; Metabolite; Herbicide; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3856

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.663
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.69
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
Polar Surface Area: 172 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 259.3±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-012  (Modified Grain method)
    MP  (exp database):  176 deg C
    Subcooled liquid VP: 1.02E-010 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):  847.1
       log Kow used: 0.40 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  15 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.72 mg/L
    Wat Sol (Exper. database match) =  15.00
       Exper. Ref:  TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -13.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7961
   Biowin2 (Non-Linear Model)     :   0.9675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0557  (months      )
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1688
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5480
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 13.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  15.7 
   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 = 203.0128 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+012  hours   (5.288E+010 days)
    Half-Life from Model Lake : 1.384E+013  hours   (5.769E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.82e-005       1.26         1000       
   Water     47.7            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  0.0951          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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