pyroxsulam C14H13F3N6O5S structure

C14H13F3N6O5S structure
Molecular Formula C14H13F3N6O5S
Average mass 434.350 Da
Density 1.7±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 92.2±0.5 cm3
Polarizability 36.5±0.5 10-24cm3
Surface Tension 52.7±7.0 dyne/cm
Molar Volume 257.9±7.0 cm3

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.93
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.93
Polar Surface Area: 138 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 257.9±7.0 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 525.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.59E-011 (Modified Grain method)
Subcooled liquid VP: 6.28E-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): 41.61
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 180.85 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.94E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.304E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -13.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2615
Biowin2 (Non-Linear Model) : 0.0236
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3378 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1593 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0502
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4862
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): 8.37E-007 Pa (6.28E-009 mm Hg)
Log Koa (Koawin est ): 15.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.58 
Octanol/air (Koa) model: 1.78E+003 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.992 
Mackay model : 0.997 
Octanol/air (Koa) model: 1 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 59.7345 E-12 cm3/molecule-sec
Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.149 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.059E+004
Log Koc: 4.704 
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 = 0.790 (BCF = 6.166)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 2.94E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.15E+012 hours (1.729E+011 days)
Half-Life from Model Lake : 4.528E+013 hours (1.887E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 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 2.95e-007 4.3 1000 
Water 25 4.32e+003 1000 
Soil 74.9 8.64e+003 1000 
Sediment 0.0946 3.89e+004 0 
Persistence Time: 2.85e+003 hr

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