ChemSpider 2D Image | HARMONY | C12H13N5O6S2

HARMONY

  • Molecular FormulaC12H13N5O6S2
  • Average mass387.392 Da
  • Monoisotopic mass387.030731 Da
  • ChemSpider ID66325

More details:



Featured data source



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

2-Thiophenecarboxylic acid, 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester [ACD/Index Name]
3-{[(4-Méthoxy-6-méthyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
5VFH25ES6F
79277-27-3 [RN]
Acide N'-{[2-(méthoxycarbonyl)-3-thiényl]sulfonyl}-N-[(2E)-6-méthoxy-4-méthyl-1,3,5-triazin-2(1H)-ylidène]carbamimidique [French] [ACD/IUPAC Name]
DPX M6316
HARMONY [Wiki]
Methyl 3-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]thiophenecarboxylate
Methyl 3-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}-2-thiophenecarboxylate [ACD/IUPAC Name]
More...

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

46028_RIEDEL [DBID]
C10957 [DBID]
Caswell No. 573S [DBID]
EPA Pesticide Chemical Code 128845 [DBID]
INM 6316 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. ChEBI CHEBI:83453

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.609
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.40
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.55
Polar Surface Area: 186 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 248.3±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) =  1.27
    Log Kow (Exper. database match) =  1.56
       Exper. Ref:  Hay,JV (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    MP  (exp database):  176 deg C
    VP  (exp database):  1.28E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 3.99E-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):  170.5
       log Kow used: 1.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  230 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.01 mg/L
    Wat Sol (Exper. database match) =  230.00
       Exper. Ref:  TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.215E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (exp database)
  Log Kaw used:  -11.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9334
   Biowin2 (Non-Linear Model)     :   0.2121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.4689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2742
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3859
 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):  5.32E-007 Pa (3.99E-009 mm Hg)
  Log Koa (Koawin est  ): 13.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64 
       Octanol/air (Koa) model:  5.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0984 E-12 cm3/molecule-sec
      Half-Life =     3.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.53
      Log Koc:  1.574 

 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 = 0.181 (BCF = 1.518)
       log Kow used: 1.56 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.824E+010  hours   (1.177E+009 days)
    Half-Life from Model Lake : 3.081E+011  hours   (1.284E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000159        82.8         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement