ChemSpider 2D Image | azimsulfuron | C13H16N10O5S

azimsulfuron

  • Molecular FormulaC13H16N10O5S
  • Average mass424.395 Da
  • Monoisotopic mass424.102570 Da
  • ChemSpider ID77873

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1-(4,6-Dimethoxypyrimidin-2-yl)-3-[1-methyl-4-(2-methyl-2H-tetrazol-5-yl)pyrazol-5-ylsulfonyl]urea
120162-55-2 [RN]
1H-Pyrazole-5-sulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)- [ACD/Index Name]
azimsulfuron [BSI] [ISO]
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazol-5-sulfonamid [German] [ACD/IUPAC Name]
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide [ACD/IUPAC Name]
N-[(4,6-Diméthoxy-2-pyrimidinyl)carbamoyl]-1-méthyl-4-(2-méthyl-2H-tétrazol-5-yl)-1H-pyrazole-5-sulfonamide [French] [ACD/IUPAC Name]
N-[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazol-5-sulfonamid
N-[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]-1-methyl-4-(2-methyl-2H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 8947 [DBID]
DPXA 8947 [DBID]
A-8947 [DBID]
DPX 47 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Solid Chemodex A0203
      Solid. Chemodex A0203
    • Chemical Class:

      An <element>N</element>-sulfonylurea that is urea in which a nitrogen attached to one of the nitrogens has been replaced by a 4,6-dipyrimidin-2-yl group while a hydrogen attached to the other urea nit rogen has been replaced by a [1-methyl-4-(2-methyl-2<element>H</element>-tetrazol-5-yl)-1<element>H</element>-pyrazol-5-yl]sulfonyl group. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of broad-leaved and sedge weeds in paddy fields and other aquatic situations. ChEBI CHEBI:81746

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.760
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.06
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 74.8±7.0 dyne/cm
Molar Volume: 242.6±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) =  -1.34
    Log Kow (Exper. database match) =  0.65
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-013  (Modified Grain method)
    MP  (exp database):  170 deg C
    VP  (exp database):  3.00E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 8.15E-010 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):  601.3
       log Kow used: 0.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1050 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20183 mg/L
    Wat Sol (Exper. database match) =  1050.00
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (exp database)
  Log Kaw used:  -14.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8093
   Biowin2 (Non-Linear Model)     :   0.8144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1451  (months      )
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6830
 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):  1.09E-007 Pa (8.15E-010 mm Hg)
  Log Koa (Koawin est  ): 15.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.6 
       Octanol/air (Koa) model:  714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.9312 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.2
      Log Koc:  2.108 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.216E+013  hours   (1.34E+012 days)
    Half-Life from Model Lake : 3.509E+014  hours   (1.462E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.75e-006       1.27         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr




                    

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