ChemSpider 2D Image | Chlorsulfuron | C12H12ClN5O4S

Chlorsulfuron

  • Molecular FormulaC12H12ClN5O4S
  • Average mass357.773 Da
  • Monoisotopic mass357.029846 Da
  • ChemSpider ID43209

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

265-268-5 [EINECS]
2-Chlor-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzolsulfonamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide [ACD/IUPAC Name]
2-Chloro-N-[(4-méthoxy-6-méthyl-1,3,5-triazin-2-yl)carbamoyl]benzènesulfonamide [French] [ACD/IUPAC Name]
2-Chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide
64902-72-3 [RN]
Benzenesulfonamide, 2-chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]- [ACD/Index Name]
Chlorsulfuron [BSI] [ISO]
chlorsulfuron [ANSI] [BSI] [ISO]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34322_RIEDEL [DBID]
AIDS082317 [DBID]
AIDS-082317 [DBID]
BRN 0577255 [DBID]
C05071 [DBID]
Caswell No. 194AA [DBID]
ChemDiv1_004813 [DBID]
DPX 4189 [DBID]
EPA Pesticide Chemical Code 118601 [DBID]
HSDB 6847 [DBID]
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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: 1.617
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.45
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.65
Polar Surface Area: 132 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 232.9±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) =  2.26
    Log Kow (Exper. database match) =  2.00
       Exper. Ref:  Ribo,JM (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    MP  (exp database):  176 deg C
    VP  (exp database):  2.30E-11 mm Hg at 25 deg C
    Subcooled liquid VP: 7.16E-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):  108.9
       log Kow used: 2.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.8e+004 mg/L (25 deg C)
        Exper. Ref:  BEYER,EMJR ET AL. (1988); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8855 mg/L
    Wat Sol (Exper. database match) =  28000.00
       Exper. Ref:  BEYER,EMJR ET AL. (1988); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.90E-15  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (exp database)
  Log Kaw used:  -12.797  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8231  (months      )
   Biowin4 (Primary Survey Model) :   3.1173  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0407
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2995
 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):  9.55E-008 Pa (7.16E-010 mm Hg)
  Log Koa (Koawin est  ): 14.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.4 
       Octanol/air (Koa) model:  154 
   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 =   2.5194 E-12 cm3/molecule-sec
      Half-Life =     4.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.945 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    :  239.2
      Log Koc:  2.379 

 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 = 0.520 (BCF = 3.311)
       log Kow used: 2.00 (expkow database)

 Volatilization from Water:
    Henry LC:  3.9E-015 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  2.84E+011  hours   (1.183E+010 days)
    Half-Life from Model Lake : 3.098E+012  hours   (1.291E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       2.11e-006       102          1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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