ChemSpider 2D Image | rimsulfuron | C14H17N5O7S2

rimsulfuron

  • Molecular FormulaC14H17N5O7S2
  • Average mass431.444 Da
  • Monoisotopic mass431.056946 Da
  • ChemSpider ID82876

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1-(4,6-Dimethoxy-2-pyrimidinyl)-3-[3-(ethylsulfonyl)-2-pyridylsulfonyl]urea
122931-48-0 [RN]
2-Pyridinesulfonamide, N-[(Z)-[(4,6-dimethoxy-2-pyrimidinyl)imino]hydroxymethyl]-3-(ethylsulfonyl)- [ACD/Index Name]
2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(ethylsulfonyl)- [ACD/Index Name]
Acide N'-(4,6-diméthoxy-2-pyrimidinyl)-N-{[3-(éthylsulfonyl)-2-pyridinyl]sulfonyl}carbamimidique [French] [ACD/IUPAC Name]
N'-(4,6-Dimethoxy-2-pyrimidinyl)-N-{[3-(ethylsulfonyl)-2-pyridinyl]sulfonyl}carbamimidic acid [ACD/IUPAC Name]
N'-(4,6-Dimethoxy-2-pyrimidinyl)-N-{[3-(ethylsulfonyl)-2-pyridinyl]sulfonyl}carbamimidsäure [German] [ACD/IUPAC Name]
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(ethylsulfonyl)-2-pyridinesulfonamide [ACD/IUPAC Name]
N-[(4,6-Diméthoxy-2-pyrimidinyl)carbamoyl]-3-(éthylsulfonyl)-2-pyridinesulfonamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

462J071RD7 [DBID]
. [DBID]
46097_RIEDEL [DBID]
C10952 [DBID]
UNII:462J071RD7 [DBID]
UNII-462J071RD7 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Ether; Amide; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D4535
    • Chemical Class:

      A <element>N</element>-sulfonylurea that is <element>N</element>-carbamoyl-3-(ethylsulfonyl)pyridine-2-sulfonamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen atom. ChEBI CHEBI:8866

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: 1.588
Molar Refractivity: 96.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.22
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 287.0±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-013  (Modified Grain method)
    MP  (exp database):  177 deg C
    VP  (exp database):  1.13E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 3.6E-007 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):  8.022
       log Kow used: 0.03 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (25 deg C)
        Exper. Ref:  WSSA (1998); <10 ppm distilled water

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.26 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  WSSA (1998); <10 ppm distilled water

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-016  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.42E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -7.581  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6514
   Biowin2 (Non-Linear Model)     :   0.4355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9153  (months      )
   Biowin4 (Primary Survey Model) :   3.3608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1309
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2387
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 7.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  0.000801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1117 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): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.09
      Log Koc:  1.757 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.894E+006  hours   (7.893E+004 days)
    Half-Life from Model Lake : 2.066E+007  hours   (8.61E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.0742          1.22         1000       
   Water     54.9            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 741 hr




                    

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