ChemSpider 2D Image | tribenuron-methyl [ANSI] | C15H17N5O6S

tribenuron-methyl [ANSI]

  • Molecular FormulaC15H17N5O6S
  • Average mass395.390 Da
  • Monoisotopic mass395.089966 Da
  • ChemSpider ID135649

More details:

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

tribenuron-methyl [ANSI] [BSI] [ISO]
101200-48-0 [RN]
11337440 [Beilstein]
2-{[(4-Méthoxy-6-méthyl-1,3,5-triazin-2-yl)(méthyl)carbamoyl]sulfamoyl}benzoate de méthyle [French] [ACD/IUPAC Name]
401-190-1 [EINECS]
Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)methylamino]carbonyl]amino]sulfonyl]-, methyl ester [ACD/Index Name]
D0493A985P
DH3565000
DPX L5300
EXPRESS
More...

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

CHEBI:9678 [DBID]
46013_RIEDEL [DBID]
C10962 [DBID]
EPA Pesticide Chemical Code 128887 [DBID]
HSDB 6851 [DBID]
L 5300 [DBID]
ZINC00900618 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.40
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.49
Polar Surface Area: 149 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 277.4±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    MP  (exp database):  141 deg C
    VP  (exp database):  3.90E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 5.47E-009 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):  21.72
       log Kow used: 2.55 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.626 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.02E-13  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.300E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -11.380  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9296
   Biowin2 (Non-Linear Model)     :   0.1937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0868  (months      )
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2672
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1155
 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):  7.29E-007 Pa (5.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9579 E-12 cm3/molecule-sec
      Half-Life =     3.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.77
      Log Koc:  1.943 

 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 = 0.943 (BCF = 8.779)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.141E+010  hours   (4.756E+008 days)
    Half-Life from Model Lake : 1.245E+011  hours   (5.188E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000129        86.8         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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