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




 

Click to predict properties on the Chemicalize site