tembotrione C17H16ClF3O6S structure

C17H16ClF3O6S structure
Molecular Formula C17H16ClF3O6S
Average mass 440.819 Da
Density 1.5±0.1 g/cm3
Boiling Point 612.9±55.0 °C at 760 mmHg
Flash Point 324.4±31.5 °C
Molar Refractivity 91.7±0.4 cm3
Polarizability 36.4±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 302.3±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.519
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.70
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 103 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 302.3±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) = 3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 512.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 218.29 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.17E-010 (Modified Grain method)
 Subcooled liquid VP: 1.35E-008 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): 4.654
 log Kow used: 3.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8933.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.02E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.458E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.00 (KowWin est)
 Log Kaw used: -14.609 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.609
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.4920
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.4293 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6956 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1041
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.5715
 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): 1.8E-006 Pa (1.35E-008 mm Hg)
 Log Koa (Koawin est ): 17.609
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67 
 Octanol/air (Koa) model: 9.98E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.984 
 Mackay model : 0.993 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.6758 E-12 cm3/molecule-sec
 Half-Life = 1.233 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.794 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 488.8
 Log Koc: 2.689 

 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 = 0.771 (BCF = 5.904)
 log Kow used: 3.00 (estimated)

 Volatilization from Water:
 Henry LC: 6.02E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.042E+013 hours (8.508E+011 days)
 Half-Life from Model Lake : 2.228E+014 hours (9.282E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 5.69 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.57 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 1.21e-008 29.6 1000 
 Water 6.84 4.32e+003 1000 
 Soil 93 8.64e+003 1000 
 Sediment 0.193 3.89e+004 0 
 Persistence Time: 6.49e+003 hr




 

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