triflusulfuron-methyl C17H19F3N6O6S structure

C17H19F3N6O6S structure
Molecular Formula C17H19F3N6O6S
Average mass 492.430 Da
Density 1.5±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 106.0±0.4 cm3
Polarizability 42.0±0.5 10-24cm3
Surface Tension 59.2±3.0 dyne/cm
Molar Volume 329.7±3.0 cm3

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: 1.556
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 19.05
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.37
Polar Surface Area: 161 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 329.7±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) = 3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 599.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 259.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.1E-013 (Modified Grain method)
 Subcooled liquid VP: 7.59E-011 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): 0.3432
 log Kow used: 3.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.021358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.965E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.94 (KowWin est)
 Log Kaw used: -12.292 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.232
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1577
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.1046 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7549 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0130
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8379
 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): 1.01E-008 Pa (7.59E-011 mm Hg)
 Log Koa (Koawin est ): 16.232
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 296 
 Octanol/air (Koa) model: 4.19E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8767 E-12 cm3/molecule-sec
 Half-Life = 2.759 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.109 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1478
 Log Koc: 3.170 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.991E-002 L/mol-sec
 Kb Half-Life at pH 8: 268.214 days 
 Kb Half-Life at pH 7: 7.343 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.017 (BCF = 103.9)
 log Kow used: 3.94 (estimated)

 Volatilization from Water:
 Henry LC: 1.25E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.039E+011 hours (4.331E+009 days)
 Half-Life from Model Lake : 1.134E+012 hours (4.724E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 27.40 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 27.10 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 0.000437 66.2 1000 
 Water 4.12 4.32e+003 1000 
 Soil 94.4 8.64e+003 1000 
 Sediment 1.51 3.89e+004 0 
 Persistence Time: 8.06e+003 hr




 

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