ChemSpider 2D Image | amidosulfuron | C9H15N5O7S2

amidosulfuron

  • Molecular FormulaC9H15N5O7S2
  • Average mass369.375 Da
  • Monoisotopic mass369.041290 Da
  • ChemSpider ID82874

More details:

Featured data source
The Merck Index Online

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

1-(4,6-Dimethoxypyrimidin-2-yl)-3-(N-mesyl-N-methylsulfamoyl)urea
120923-37-7 [RN]
3-(4,6-Dimethoxypyrimidin-2-yl)-1-((N-methyl-N-methylsulfonylamino)sulfonyl)harnstoff [German]
3-(4,6-Dimethoxypyrimidin-2-yl)-1-((N-methyl-N-methylsulfonylamino)sulfonyl)urea
3-(4,6-Dimethoxypyrimidin-2-yl)-1-((N-methyl-N-methylsulfonylamino)sulfonyl)urinstof [Danish]
3-(4,6-Dimethoxypyrimidine-2-yl)-1-((N-methyl-N-methylsulfonylamino)sulfonyl)uree [French]
3-(4,6-Dimethoxypyrimidine-2-yl)-1-((N-methyl-N-methylsulfonylamino)sulfonyl)ureum [Dutch]
3-(4,6-Dimetossipirimidin-2-il)-1-((N-metil-N-metilsolfonilammino)solfonil)urea [Italian]
3-(4,6-Dimetoxipirimidin-2-il)-1-((N-metil-N-metilsulfonilamino)sulfonil)urea [Spanish]
3-(4,6-Dimetoxipirimidina-2-il)-1-((N-metil-N-metilsulfonilamino)sulfonil)ureia [Portuguese]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10933 [DBID]
HOE 075032 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 77.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 174 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 231.6±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) =  -1.29
    Log Kow (Exper. database match) =  1.63
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-011  (Modified Grain method)
    MP  (exp database):  161.5 deg C
    VP  (exp database):  1.65E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 3.69E-006 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):  191.6
       log Kow used: 1.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7885e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (exp database)
  Log Kaw used:  -10.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8355
   Biowin2 (Non-Linear Model)     :   0.9055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7784
 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):  0.000492 Pa (3.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0061 
       Octanol/air (Koa) model:  0.183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.328 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9848 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.254 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.555 (BCF = 3.59)
       log Kow used: 1.63 (expkow database)

 Volatilization from Water:
    Henry LC:  1.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.037E+008  hours   (3.349E+007 days)
    Half-Life from Model Lake : 8.768E+009  hours   (3.653E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00206         1.25         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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