ChemSpider 2D Image | trifloxysulfuron | C14H14F3N5O6S

trifloxysulfuron

  • Molecular FormulaC14H14F3N5O6S
  • Average mass437.351 Da
  • Monoisotopic mass437.061676 Da
  • ChemSpider ID8131496

More details:






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

1-(4,6-Dimethoxypyrimidin-2-yl)-3-[3-(2,2,2-trifluoroethoxy)-2-pyridylsulfonyl]urea
11322222 [Beilstein]
145099-21-4 [RN]
2-Pyridinesulfonamide, N-[[(4,6-dimethoxy-2-pyrimidinyl)amino]carbonyl]-3-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
AQV56YQ8WY
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(2,2,2-trifluorethoxy)-2-pyridinsulfonamid [German] [ACD/IUPAC Name]
N-[(4,6-Dimethoxy-2-pyrimidinyl)carbamoyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinesulfonamide [ACD/IUPAC Name]
N-[(4,6-Diméthoxy-2-pyrimidinyl)carbamoyl]-3-(2,2,2-trifluoroéthoxy)-2-pyridinesulfonamide [French] [ACD/IUPAC Name]
N-[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]-3-(2,2,2-trifluorethoxy)pyridin-2-sulfonamid
N-[(4,6-Dimethoxypyrimidin-2-yl)carbamoyl]-3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonamide
More...

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: 1.542
Molar Refractivity: 89.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.77
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.36
Polar Surface Area: 150 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 285.6±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-012  (Modified Grain method)
    Subcooled liquid VP: 1.34E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  203.5
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -10.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2601
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4963
 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):  1.79E-007 Pa (1.34E-009 mm Hg)
  Log Koa (Koawin est  ): 11.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.8 
       Octanol/air (Koa) model:  0.178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0637 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 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    :  934.1
      Log Koc:  2.970 

 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 = 0.151 (BCF = 1.417)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.821E+009  hours   (1.176E+008 days)
    Half-Life from Model Lake : 3.078E+010  hours   (1.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0033          1.27         1000       
   Water     45.9            4.32e+003    1000       
   Soil      54              8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.68e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement